Natural Product: NPC45459

Natural Product ID:  NPC45459
Common Name:   Oxitriptan
IUPAC Name:   (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Synonyms:   Levotonine; Oxitriptan
Molecular Formula:   C11H12N2O3
Standard InCHIKey:  LDCYZAJDBXYCGN-VIFPVBQESA-N
Standard InCHI:  InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
Canonical SMILES:  OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[11910264]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[11486900]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[19309105]
NPO18994 Mucuna pruriens Species Fabaceae Eukaryota TCM_Taiwan*
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO29560 Carthami flos NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2958 Individual Protein Serotonin 4 (5-HT4) receptor Rattus norvegicus EC50 = 9.772 nM 10.1016/S0960-894X(01)81243-9
NPT2959 Protein Complex Serotonin 3 (5-HT3) receptor Rattus norvegicus Ki = 158.49 nM 10.1016/S0960-894X(01)81243-9
NPT2 Others Unspecified Activity <= 0.8 % 19113967
NPT2 Others Unspecified Activity <= 0.3 % 19113967
NPT2960 Individual Protein Brevianamide F prenyltransferase Aspergillus fumigatus Activity <= 1.3 % 19113967
NPT2960 Individual Protein Brevianamide F prenyltransferase Aspergillus fumigatus Activity <= 0.3 % 19113967
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 39.8 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT1038 Individual Protein Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 70794.6 nM PubChem BioAssay data set
NPT940 Individual Protein Serine/threonine-protein kinase mTOR Homo sapiens Potency = 18492.7 nM PubChem BioAssay data set
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 5011.9 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 28183.8 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 22387.2 nM PubChem BioAssay data set
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 11220.2 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 28183.8 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 44668.4 nM PubChem BioAssay data set
NPT796 Individual Protein Peripheral myelin protein 22 Homo sapiens Potency = 84921.4 nM PubChem BioAssay data set
NPT54 Individual Protein Nonstructural protein 1 Influenza A virus Potency = 39810.7 nM PubChem BioAssay data set
NPT792 Individual Protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT940 Individual Protein Serine/threonine-protein kinase mTOR Homo sapiens Potency = 23280.9 nM PubChem BioAssay data set
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 5000 nM PubChem BioAssay data set
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 Potency = 7079.5 nM PubChem BioAssay data set
NPT58 Individual Protein Bloom syndrome protein Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT95 Individual Protein Muscarinic acetylcholine receptor M1 Rattus norvegicus Potency = 4466.8 nM PubChem BioAssay data set
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT1416 Individual Protein Neuropeptide S receptor Homo sapiens Potency = 3981.1 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 17782.8 nM PubChem BioAssay data set
NPT532 Individual Protein Lysine-specific demethylase 4A Homo sapiens Potency 56234.1 nM PubChem BioAssay data set
NPT800 Individual Protein M-phase phosphoprotein 8 Homo sapiens Potency 794.3 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 21192.3 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 22387.2 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 8912.5 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 8436.8 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 7568.6 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 15003 nM PubChem BioAssay data set
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency 89125.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 32642.7 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 18526 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 15003 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 39810.7 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 44668.4 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 17782.8 nM PubChem BioAssay data set
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency 23778.1 nM PubChem BioAssay data set
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency 37685.8 nM PubChem BioAssay data set
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency 100000 nM PubChem BioAssay data set
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency 0.7 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 11689.1 nM PubChem BioAssay data set
NPT71 Cell Line HEK293 Homo sapiens Potency 32629.4 nM PubChem BioAssay data set
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis Potency 37933 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 70.8 nM PubChem BioAssay data set
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis Potency 32196.8 nM PubChem BioAssay data set
NPT155 Individual Protein Aryl hydrocarbon receptor Homo sapiens Potency 39810.7 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 66824.2 nM PubChem BioAssay data set
NPT100 Individual Protein Glutaminase kidney isoform, mitochondrial Homo sapiens Potency 15848.9 nM PubChem BioAssay data set
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency 33491.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 672.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 42405.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 26603.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 941.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9439.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5293.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 74978 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 74772.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2511.9 nM PubChem BioAssay data set
NPT92 Individual Protein Serotonin 1a (5-HT1a) receptor Homo sapiens Ki = 0.91 nM 25759032
NPT1785 Individual Protein Serotonin 7 (5-HT7) receptor Homo sapiens Ki = 2.12 nM 25759032
NPT2 Others Unspecified AC50 631 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 23645.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13333.2 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 19952.6 nM PubChem BioAssay data set
NPT1078 Individual Protein Indoleamine 2,3-dioxygenase Homo sapiens Activity = 13 % 25815143
NPT1078 Individual Protein Indoleamine 2,3-dioxygenase Homo sapiens Activity = 67 % 25815143
NPT1078 Individual Protein Indoleamine 2,3-dioxygenase Homo sapiens Activity = 100 % 25815143
NPT2961 Individual Protein Tryptophan 2,3-dioxygenase Homo sapiens Activity = 0 % 25815143
NPT2961 Individual Protein Tryptophan 2,3-dioxygenase Homo sapiens Activity = 14 % 25815143
NPT290 Individual Protein Serotonin 2a (5-HT2a) receptor Homo sapiens EC50 = 130 nM 26227779
NPT92 Individual Protein Serotonin 1a (5-HT1a) receptor Homo sapiens Ki = 1.8 nM 26227779
NPT292 Individual Protein Serotonin 2c (5-HT2c) receptor Homo sapiens EC50 = 0.2188 nM 26704965
NPT292 Individual Protein Serotonin 2c (5-HT2c) receptor Homo sapiens EC50 = 0.18 nM 26704965
NPT291 Individual Protein Serotonin 2b (5-HT2b) receptor Homo sapiens EC50 = 1.288 nM 26704965
NPT291 Individual Protein Serotonin 2b (5-HT2b) receptor Homo sapiens EC50 = 1 nM 26704965
NPT290 Individual Protein Serotonin 2a (5-HT2a) receptor Homo sapiens EC50 = 1.349 nM 26704965
NPT290 Individual Protein Serotonin 2a (5-HT2a) receptor Homo sapiens EC50 = 1.9 nM 26704965

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC45459 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC315491
0.9558 High Similarity NPC213308
0.9392 High Similarity NPC156704
0.9251 High Similarity NPC88008
0.9157 High Similarity NPC314002
0.9153 High Similarity NPC220765
0.9101 High Similarity NPC204717
0.9091 High Similarity NPC476098
0.9 High Similarity NPC171171
0.8927 High Similarity NPC184964
0.8865 High Similarity NPC276517
0.8859 High Similarity NPC99666
0.8814 High Similarity NPC203468
0.8814 High Similarity NPC149155
0.8814 High Similarity NPC110500
0.8764 High Similarity NPC267885
0.8705 High Similarity NPC171787
0.867 High Similarity NPC77555
0.8667 High Similarity NPC126709
0.8667 High Similarity NPC248041
0.8667 High Similarity NPC283219
0.8643 High Similarity NPC74360
0.8641 High Similarity NPC46580
0.8624 High Similarity NPC306376
0.8622 High Similarity NPC219087
0.8588 High Similarity NPC78020
0.8511 High Similarity NPC307963
0.8508 High Similarity NPC111275
0.8507 High Similarity NPC276657
0.8486 Intermediate Similarity NPC235684
0.8462 Intermediate Similarity NPC270918
0.8421 Intermediate Similarity NPC251090
0.8407 Intermediate Similarity NPC84827
0.8407 Intermediate Similarity NPC145885
0.8407 Intermediate Similarity NPC14113
0.8396 Intermediate Similarity NPC296527
0.8396 Intermediate Similarity NPC32771
0.8387 Intermediate Similarity NPC315555
0.8381 Intermediate Similarity NPC15801
0.8374 Intermediate Similarity NPC473317
0.8368 Intermediate Similarity NPC326634
0.8361 Intermediate Similarity NPC55772
0.8351 Intermediate Similarity NPC76748
0.831 Intermediate Similarity NPC171393
0.831 Intermediate Similarity NPC295452
0.8308 Intermediate Similarity NPC469928
0.8307 Intermediate Similarity NPC92111
0.8301 Intermediate Similarity NPC24370
0.8301 Intermediate Similarity NPC319232
0.8298 Intermediate Similarity NPC321708
0.8265 Intermediate Similarity NPC475070
0.8254 Intermediate Similarity NPC83111
0.8252 Intermediate Similarity NPC125597
0.8245 Intermediate Similarity NPC278434
0.8241 Intermediate Similarity NPC309845
0.8229 Intermediate Similarity NPC222018
0.8227 Intermediate Similarity NPC264285
0.8207 Intermediate Similarity NPC96890
0.8202 Intermediate Similarity NPC131718
0.8182 Intermediate Similarity NPC183777
0.815 Intermediate Similarity NPC5145
0.8135 Intermediate Similarity NPC242209
0.8107 Intermediate Similarity NPC60621
0.8104 Intermediate Similarity NPC207686
0.8093 Intermediate Similarity NPC90229
0.809 Intermediate Similarity NPC321428
0.8075 Intermediate Similarity NPC71037
0.8066 Intermediate Similarity NPC323752
0.8065 Intermediate Similarity NPC88363
0.8051 Intermediate Similarity NPC192315
0.8041 Intermediate Similarity NPC179701
0.803 Intermediate Similarity NPC266931
0.802 Intermediate Similarity NPC82370
0.8011 Intermediate Similarity NPC15573
0.8011 Intermediate Similarity NPC102423
0.8011 Intermediate Similarity NPC183662
0.8011 Intermediate Similarity NPC217372
0.801 Intermediate Similarity NPC476167
0.8009 Intermediate Similarity NPC326363
0.8 Intermediate Similarity NPC62749
0.8 Intermediate Similarity NPC262898
0.8 Intermediate Similarity NPC279918
0.7981 Intermediate Similarity NPC16352
0.798 Intermediate Similarity NPC316981
0.7979 Intermediate Similarity NPC324149
0.7968 Intermediate Similarity NPC219336
0.7968 Intermediate Similarity NPC213468
0.7956 Intermediate Similarity NPC282231
0.7953 Intermediate Similarity NPC184225
0.7945 Intermediate Similarity NPC178858
0.7941 Intermediate Similarity NPC477610
0.7938 Intermediate Similarity NPC106937
0.7921 Intermediate Similarity NPC325297
0.7917 Intermediate Similarity NPC41679
0.7892 Intermediate Similarity NPC207020
0.7889 Intermediate Similarity NPC476874
0.7889 Intermediate Similarity NPC211813
0.7879 Intermediate Similarity NPC249040
0.7879 Intermediate Similarity NPC176538
0.7872 Intermediate Similarity NPC72980
0.7872 Intermediate Similarity NPC42979
0.7868 Intermediate Similarity NPC131887
0.7864 Intermediate Similarity NPC330009
0.7861 Intermediate Similarity NPC224764
0.786 Intermediate Similarity NPC325976
0.786 Intermediate Similarity NPC97902
0.7854 Intermediate Similarity NPC229348
0.7845 Intermediate Similarity NPC230869
0.7843 Intermediate Similarity NPC294375
0.7842 Intermediate Similarity NPC469358
0.7835 Intermediate Similarity NPC138370
0.7826 Intermediate Similarity NPC476041
0.7826 Intermediate Similarity NPC304926
0.7826 Intermediate Similarity NPC54988
0.7826 Intermediate Similarity NPC160105
0.7826 Intermediate Similarity NPC49954
0.7826 Intermediate Similarity NPC27041
0.7826 Intermediate Similarity NPC469727
0.7826 Intermediate Similarity NPC474561
0.7824 Intermediate Similarity NPC477549
0.7822 Intermediate Similarity NPC53344
0.7822 Intermediate Similarity NPC193238
0.7817 Intermediate Similarity NPC74153
0.7788 Intermediate Similarity NPC477609
0.7788 Intermediate Similarity NPC96321
0.7784 Intermediate Similarity NPC154339
0.7784 Intermediate Similarity NPC63751
0.7778 Intermediate Similarity NPC67288
0.7778 Intermediate Similarity NPC74969
0.7778 Intermediate Similarity NPC182222
0.7772 Intermediate Similarity NPC17059
0.7772 Intermediate Similarity NPC300156
0.7772 Intermediate Similarity NPC175602
0.7756 Intermediate Similarity NPC9894
0.7755 Intermediate Similarity NPC473821
0.7754 Intermediate Similarity NPC313791
0.7754 Intermediate Similarity NPC474409
0.7753 Intermediate Similarity NPC74619
0.7753 Intermediate Similarity NPC216369
0.7749 Intermediate Similarity NPC176127
0.7732 Intermediate Similarity NPC128751
0.7732 Intermediate Similarity NPC246700
0.7729 Intermediate Similarity NPC118228
0.7727 Intermediate Similarity NPC227582
0.7723 Intermediate Similarity NPC470500
0.7723 Intermediate Similarity NPC473376
0.7716 Intermediate Similarity NPC202812
0.7708 Intermediate Similarity NPC228835
0.7707 Intermediate Similarity NPC471304
0.7696 Intermediate Similarity NPC39679
0.7696 Intermediate Similarity NPC476465
0.7692 Intermediate Similarity NPC106833
0.7692 Intermediate Similarity NPC469497
0.7689 Intermediate Similarity NPC229893
0.7689 Intermediate Similarity NPC130570
0.7685 Intermediate Similarity NPC477113
0.7684 Intermediate Similarity NPC159856
0.7684 Intermediate Similarity NPC11126
0.7677 Intermediate Similarity NPC13880
0.7675 Intermediate Similarity NPC478006
0.7665 Intermediate Similarity NPC88315
0.7665 Intermediate Similarity NPC267343
0.7664 Intermediate Similarity NPC6215
0.766 Intermediate Similarity NPC314603
0.7659 Intermediate Similarity NPC478158
0.7659 Intermediate Similarity NPC476116
0.7659 Intermediate Similarity NPC61038
0.7656 Intermediate Similarity NPC472285
0.7655 Intermediate Similarity NPC314882
0.765 Intermediate Similarity NPC293917
0.7647 Intermediate Similarity NPC473764
0.7647 Intermediate Similarity NPC283117
0.7647 Intermediate Similarity NPC314940
0.7644 Intermediate Similarity NPC469896
0.7644 Intermediate Similarity NPC478157
0.7641 Intermediate Similarity NPC213629
0.7638 Intermediate Similarity NPC272483
0.7633 Intermediate Similarity NPC110182
0.763 Intermediate Similarity NPC472099
0.7626 Intermediate Similarity NPC146724
0.7626 Intermediate Similarity NPC28945
0.7624 Intermediate Similarity NPC469765
0.7624 Intermediate Similarity NPC73952
0.7624 Intermediate Similarity NPC469760
0.7624 Intermediate Similarity NPC25008
0.7624 Intermediate Similarity NPC57398
0.7624 Intermediate Similarity NPC469763
0.7624 Intermediate Similarity NPC469786
0.7624 Intermediate Similarity NPC259644
0.7622 Intermediate Similarity NPC311276
0.7622 Intermediate Similarity NPC194640
0.7617 Intermediate Similarity NPC214142
0.7612 Intermediate Similarity NPC252338
0.761 Intermediate Similarity NPC477111
0.7604 Intermediate Similarity NPC475720
0.7604 Intermediate Similarity NPC474192
0.7596 Intermediate Similarity NPC469762
0.7596 Intermediate Similarity NPC476287
0.7586 Intermediate Similarity NPC134848
0.7585 Intermediate Similarity NPC246518

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC45459 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD484 Approved
0.8814 High Similarity NPD482 Approved
0.871 High Similarity NPD5575 Clinical (unspecified phase)
0.8659 High Similarity NPD749 Clinical (unspecified phase)
0.8626 High Similarity NPD2092 Phase 2
0.8626 High Similarity NPD2094 Phase 2
0.8626 High Similarity NPD2095 Phase 2
0.8579 High Similarity NPD2096 Phase 2
0.8579 High Similarity NPD2091 Phase 2
0.8511 High Similarity NPD1038 Approved
0.8444 Intermediate Similarity NPD750 Phase 2
0.8377 Intermediate Similarity NPD7948 Phase 1
0.8317 Intermediate Similarity NPD8405 Clinical (unspecified phase)
0.8226 Intermediate Similarity NPD5728 Clinical (unspecified phase)
0.822 Intermediate Similarity NPD1304 Clinical (unspecified phase)
0.8131 Intermediate Similarity NPD4862 Clinical (unspecified phase)
0.8128 Intermediate Similarity NPD5612 Discontinued
0.8125 Intermediate Similarity NPD7603 Discontinued
0.8081 Intermediate Similarity NPD5901 Discontinued
0.802 Intermediate Similarity NPD7470 Discontinued
0.8 Intermediate Similarity NPD4845 Discontinued
0.7971 Intermediate Similarity NPD6242 Discontinued
0.7951 Intermediate Similarity NPD6803 Clinical (unspecified phase)
0.7938 Intermediate Similarity NPD802 Phase 2
0.7874 Intermediate Similarity NPD3354 Phase 2
0.7814 Intermediate Similarity NPD5040 Clinical (unspecified phase)
0.7807 Intermediate Similarity NPD5065 Approved
0.7789 Intermediate Similarity NPD3178 Discontinued
0.7784 Intermediate Similarity NPD2844 Phase 3
0.776 Intermediate Similarity NPD6344 Clinical (unspecified phase)
0.7742 Intermediate Similarity NPD4184 Clinical (unspecified phase)
0.7696 Intermediate Similarity NPD2187 Approved
0.7696 Intermediate Similarity NPD2189 Approved
0.7681 Intermediate Similarity NPD1322 Clinical (unspecified phase)
0.7658 Intermediate Similarity NPD5483 Clinical (unspecified phase)
0.765 Intermediate Similarity NPD7621 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD6838 Clinical (unspecified phase)
0.7637 Intermediate Similarity NPD276 Clinical (unspecified phase)
0.761 Intermediate Similarity NPD2916 Discontinued
0.7586 Intermediate Similarity NPD2121 Clinical (unspecified phase)
0.7562 Intermediate Similarity NPD3825 Phase 3
0.7561 Intermediate Similarity NPD1392 Approved
0.7553 Intermediate Similarity NPD1325 Approved
0.7553 Intermediate Similarity NPD1326 Approved
0.7536 Intermediate Similarity NPD7998 Clinical (unspecified phase)
0.7536 Intermediate Similarity NPD7825 Clinical (unspecified phase)
0.7524 Intermediate Similarity NPD2509 Approved
0.7524 Intermediate Similarity NPD2510 Approved
0.75 Intermediate Similarity NPD8013 Clinical (unspecified phase)
0.7477 Intermediate Similarity NPD2921 Clinical (unspecified phase)
0.7464 Intermediate Similarity NPD8093 Discontinued
0.7463 Intermediate Similarity NPD5426 Phase 3
0.7461 Intermediate Similarity NPD6595 Phase 3
0.7451 Intermediate Similarity NPD8073 Approved
0.7441 Intermediate Similarity NPD3394 Approved
0.7441 Intermediate Similarity NPD3389 Approved
0.7441 Intermediate Similarity NPD3393 Approved
0.7437 Intermediate Similarity NPD6665 Discontinued
0.7435 Intermediate Similarity NPD9690 Approved
0.7429 Intermediate Similarity NPD3243 Approved
0.7419 Intermediate Similarity NPD112 Approved
0.7419 Intermediate Similarity NPD9705 Discontinued
0.7402 Intermediate Similarity NPD4511 Phase 1
0.74 Intermediate Similarity NPD9695 Approved
0.7389 Intermediate Similarity NPD4118 Clinical (unspecified phase)
0.7385 Intermediate Similarity NPD5559 Phase 2
0.7376 Intermediate Similarity NPD5003 Discontinued
0.7363 Intermediate Similarity NPD3324 Clinical (unspecified phase)
0.7363 Intermediate Similarity NPD4418 Discontinued
0.7356 Intermediate Similarity NPD7947 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD1740 Approved
0.7353 Intermediate Similarity NPD1739 Approved
0.7346 Intermediate Similarity NPD8094 Discontinued
0.7343 Intermediate Similarity NPD7957 Phase 1
0.7343 Intermediate Similarity NPD7958 Clinical (unspecified phase)
0.7342 Intermediate Similarity NPD3006 Discontinued
0.7337 Intermediate Similarity NPD1213 Phase 3
0.733 Intermediate Similarity NPD8072 Approved
0.7327 Intermediate Similarity NPD7818 Clinical (unspecified phase)
0.7324 Intermediate Similarity NPD7823 Clinical (unspecified phase)
0.7323 Intermediate Similarity NPD4948 Discontinued
0.7311 Intermediate Similarity NPD8112 Clinical (unspecified phase)
0.7304 Intermediate Similarity NPD2177 Approved
0.7304 Intermediate Similarity NPD2175 Phase 3
0.7304 Intermediate Similarity NPD2176 Approved
0.7299 Intermediate Similarity NPD3330 Phase 1
0.7295 Intermediate Similarity NPD4033 Approved
0.7295 Intermediate Similarity NPD4036 Approved
0.7295 Intermediate Similarity NPD31 Approved
0.7295 Intermediate Similarity NPD4122 Approved
0.7295 Intermediate Similarity NPD4795 Phase 2
0.7295 Intermediate Similarity NPD4037 Approved
0.7295 Intermediate Similarity NPD4034 Approved
0.7295 Intermediate Similarity NPD4038 Approved
0.7295 Intermediate Similarity NPD4039 Approved
0.7295 Intermediate Similarity NPD4035 Approved
0.7295 Intermediate Similarity NPD32 Approved
0.7286 Intermediate Similarity NPD7809 Clinical (unspecified phase)
0.7277 Intermediate Similarity NPD7112 Discontinued
0.7273 Intermediate Similarity NPD6376 Discontinued
0.7273 Intermediate Similarity NPD604 Clinical (unspecified phase)
0.7268 Intermediate Similarity NPD2144 Approved
0.7265 Intermediate Similarity NPD4454 Phase 2
0.7263 Intermediate Similarity NPD425 Approved
0.7263 Intermediate Similarity NPD424 Approved
0.7251 Intermediate Similarity NPD5067 Phase 2
0.7251 Intermediate Similarity NPD5066 Phase 2
0.725 Intermediate Similarity NPD2565 Phase 2
0.725 Intermediate Similarity NPD2564 Approved
0.725 Intermediate Similarity NPD4499 Approved
0.7236 Intermediate Similarity NPD8431 Approved
0.7232 Intermediate Similarity NPD198 Clinical (unspecified phase)
0.723 Intermediate Similarity NPD7970 Approved
0.723 Intermediate Similarity NPD7971 Clinical (unspecified phase)
0.7225 Intermediate Similarity NPD8493 Clinical (unspecified phase)
0.7225 Intermediate Similarity NPD5069 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD6610 Clinical (unspecified phase)
0.722 Intermediate Similarity NPD3814 Phase 1
0.722 Intermediate Similarity NPD1768 Approved
0.7217 Intermediate Similarity NPD5482 Discontinued
0.7217 Intermediate Similarity NPD7594 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD5632 Approved
0.7207 Intermediate Similarity NPD786 Approved
0.72 Intermediate Similarity NPD8110 Clinical (unspecified phase)
0.7195 Intermediate Similarity NPD5801 Clinical (unspecified phase)
0.7192 Intermediate Similarity NPD7619 Phase 3
0.7192 Intermediate Similarity NPD7618 Phase 3
0.7184 Intermediate Similarity NPD4601 Approved
0.7184 Intermediate Similarity NPD4600 Approved
0.7179 Intermediate Similarity NPD6203 Clinical (unspecified phase)
0.7177 Intermediate Similarity NPD3003 Approved
0.7174 Intermediate Similarity NPD4558 Phase 2
0.7163 Intermediate Similarity NPD8406 Clinical (unspecified phase)
0.7157 Intermediate Similarity NPD3038 Discontinued
0.715 Intermediate Similarity NPD2383 Phase 1
0.715 Intermediate Similarity NPD4897 Phase 2
0.715 Intermediate Similarity NPD7903 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7452 Approved
0.7143 Intermediate Similarity NPD7453 Approved
0.7143 Intermediate Similarity NPD7222 Phase 2
0.7136 Intermediate Similarity NPD8395 Approved
0.7136 Intermediate Similarity NPD6999 Discontinued
0.7136 Intermediate Similarity NPD7069 Discontinued
0.7136 Intermediate Similarity NPD7000 Clinical (unspecified phase)
0.7136 Intermediate Similarity NPD8396 Approved
0.713 Intermediate Similarity NPD6276 Discontinued
0.713 Intermediate Similarity NPD4429 Discontinued
0.713 Intermediate Similarity NPD4885 Approved
0.7129 Intermediate Similarity NPD8272 Phase 2
0.7127 Intermediate Similarity NPD1592 Phase 3
0.712 Intermediate Similarity NPD925 Approved
0.712 Intermediate Similarity NPD926 Approved
0.7115 Intermediate Similarity NPD3928 Approved
0.7115 Intermediate Similarity NPD3931 Approved
0.7109 Intermediate Similarity NPD5658 Approved
0.7108 Intermediate Similarity NPD7944 Discontinued
0.7107 Intermediate Similarity NPD6452 Discontinued
0.7095 Intermediate Similarity NPD7001 Phase 3
0.7094 Intermediate Similarity NPD3404 Approved
0.7092 Intermediate Similarity NPD6159 Phase 2
0.7089 Intermediate Similarity NPD949 Phase 1
0.7085 Intermediate Similarity NPD3607 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD5818 Discontinued
0.7078 Intermediate Similarity NPD6160 Clinical (unspecified phase)
0.7078 Intermediate Similarity NPD8356 Approved
0.7069 Intermediate Similarity NPD8101 Phase 3
0.7068 Intermediate Similarity NPD5138 Approved
0.7068 Intermediate Similarity NPD5140 Approved
0.7065 Intermediate Similarity NPD6141 Clinical (unspecified phase)
0.7056 Intermediate Similarity NPD4076 Approved
0.7056 Intermediate Similarity NPD4079 Approved
0.7048 Intermediate Similarity NPD2721 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD6138 Clinical (unspecified phase)
0.7046 Intermediate Similarity NPD6531 Approved
0.7046 Intermediate Similarity NPD6530 Approved
0.7044 Intermediate Similarity NPD459 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD6975 Discontinued
0.7033 Intermediate Similarity NPD5721 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD1722 Approved
0.703 Intermediate Similarity NPD1534 Approved
0.7027 Intermediate Similarity NPD8430 Approved
0.7022 Intermediate Similarity NPD7558 Phase 2
0.7019 Intermediate Similarity NPD8248 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD4396 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD3258 Approved
0.7014 Intermediate Similarity NPD7586 Clinical (unspecified phase)
0.7014 Intermediate Similarity NPD6732 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD5939 Approved
0.7009 Intermediate Similarity NPD5416 Discontinued
0.7009 Intermediate Similarity NPD5936 Approved
0.7005 Intermediate Similarity NPD53 Approved
0.7005 Intermediate Similarity NPD9706 Clinical (unspecified phase)
0.7005 Intermediate Similarity NPD3506 Approved
0.7005 Intermediate Similarity NPD3505 Approved
0.7005 Intermediate Similarity NPD7778 Approved
0.7005 Intermediate Similarity NPD7777 Approved
0.7 Intermediate Similarity NPD6178 Phase 3
0.7 Intermediate Similarity NPD6824 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5255 Approved
0.6995 Remote Similarity NPD2125 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   439280;6971044
ChEMBL   CHEMBL350221
ZINC  

Physicochemical Properties

Molecular Weight:  220.08
ALogP:  -1.9651
MLogP:  2.12
XLogP:  -2.134
# Rotatable Bonds:  6
Polar Surface Area:  99.34
# H-Bond Aceptor:  4
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  16

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Structure MOL file  
Source Organisms  
Biological Activities  
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