Natural Product: NPC191104

Natural Product ID:  NPC191104
Common Name:   Bergamottin
IUPAC Name:   4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
Synonyms:   Bergomottin
Molecular Formula:   C21H22O4
Standard InCHIKey:  DBMJZOMNXBSRED-OQLLNIDSSA-N
Standard InCHI:  InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
Canonical SMILES:  C/C(=CCOc1c2ccoc2cc2c1ccc(=O)o2)/CCC=C(C)C
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
NPO30125 Notopterygium forbesii NA NA NA TCM_Taiwan*
NPO30125 Notopterygium forbesii NA NA NA HerDing*
NPO30686 Citrus hystrix Species Rutaceae Eukaryota Exocarp PMID[20964319]
NPO7279 Ferulago capillaries Species Apiaceae Eukaryota HerDing*
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota HerDing*
NPO18129 Notopterygii rhizoma et radix NA NA NA TCMSP*
NPO29661 Glehniae radix NA NA NA TCMSP*
NPO24758 Angelica dahurica Species Apiaceae Eukaryota TM-MC*
NPO27288 Citrus maxima Species Rutaceae Eukaryota TM-MC*
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota TM-MC*
NPO24644 Hansenia forbesii Species Apiaceae Eukaryota TM-MC*
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota TM-MC*
NPO2953 Ostericum grosseserratum Species Apiaceae Eukaryota TM-MC*
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota TCMID*
NPO7279 Ferulago capillaries Species Apiaceae Eukaryota TCMID*
NPO24644 Hansenia forbesii Species Apiaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 = 2420 nM 19689106
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 50118.7 nM PubChem BioAssay data set
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Potency = 10 nM PubChem BioAssay data set
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 25118.9 nM PubChem BioAssay data set
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Potency = 63.1 nM PubChem BioAssay data set
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Potency = 31.6 nM PubChem BioAssay data set
NPT532 Individual Protein Lysine-specific demethylase 4A Homo sapiens Potency 56234.1 nM PubChem BioAssay data set
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Ki = 5200 nM 16248836
NPT241 Individual Protein Cytochrome P450 2E1 Homo sapiens Ki = 40000 nM 16248836
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Ki = 7700 nM 16248836
NPT4023 Individual Protein Cytochrome P450 3A5 Homo sapiens Ki = 20000 nM 16248836
NPT5073 Individual Protein Cytochrome P450 2B4 Oryctolagus cuniculus Ki = 2800 nM 16248836
NPT1775 Individual Protein Cytochrome P450 2B1 Rattus norvegicus Ki = 2400 nM 16248836
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 35481.3 nM PubChem BioAssay data set
NPT740 Individual Protein Beta-secretase 1 Homo sapiens IC50 = 32200 nM 22222157
NPT740 Individual Protein Beta-secretase 1 Homo sapiens Ki = 34800 nM 22222157
NPT740 Individual Protein Beta-secretase 1 Homo sapiens Ki = 700 nM 22222157
NPT368 Cell Line SN12C Homo sapiens GI50 38282.47 nM PubChem BioAssay data set
NPT367 Cell Line MDA-N Homo sapiens GI50 34673.69 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 27352.69 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 22803.42 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 21478.3 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 50234.26 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 16368.17 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 37153.52 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 14893.61 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 33496.54 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 22438.82 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 23067.47 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 25409.73 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 15381.55 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 43351.09 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 20606.3 nM PubChem BioAssay data set
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 34994.52 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 23768.4 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 43651.58 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 32284.94 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 15170.5 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 24434.31 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 42169.65 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 37757.22 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 32658.78 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 18967.06 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 27669.42 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 33806.48 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 17139.57 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 41399.97 nM PubChem BioAssay data set
NPT457 Cell Line BT-549 Homo sapiens GI50 44258.84 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 21037.78 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 16032.45 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 24945.95 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 28248.8 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 30408.85 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 54075.43 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 23768.4 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 19098.53 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 22233.1 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 29853.83 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 19275.25 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 27542.29 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 29853.83 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 10715.19 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 43954.16 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 34593.94 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 25409.73 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 39536.66 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 48083.93 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 24660.39 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 32359.37 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 18030.18 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 30060.76 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 19678.86 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 59156.16 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 17538.81 nM PubChem BioAssay data set
NPT1631 Individual Protein Solute carrier organic anion transporter family member 1A5 Rattus norvegicus Activity = 22 % 11823753
NPT622 Individual Protein Solute carrier organic anion transporter family member 2B1 Homo sapiens Activity = 40 % 15640378
NPT755 Individual Protein Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens Potency 79432.8 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Ratio = 0.04 /uM/min 21068193

  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 NPC191104 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
0.993 High Similarity NPC88445
0.979 High Similarity NPC304443
0.979 High Similarity NPC74539
0.965 High Similarity NPC246903
0.9597 High Similarity NPC269495
0.9586 High Similarity NPC266743
0.9514 High Similarity NPC208584
0.951 High Similarity NPC51146
0.951 High Similarity NPC313036
0.951 High Similarity NPC166858
0.947 High Similarity NPC49009
0.9463 High Similarity NPC295608
0.9463 High Similarity NPC250769
0.9463 High Similarity NPC278010
0.9448 High Similarity NPC190572
0.9408 High Similarity NPC14822
0.9396 High Similarity NPC131725
0.9342 High Similarity NPC95472
0.9342 High Similarity NPC169
0.9342 High Similarity NPC239270
0.9342 High Similarity NPC303210
0.9338 High Similarity NPC270044
0.9324 High Similarity NPC148423
0.9324 High Similarity NPC135303
0.9324 High Similarity NPC155882
0.9306 High Similarity NPC254010
0.9301 High Similarity NPC262635
0.9252 High Similarity NPC198427
0.9236 High Similarity NPC470856
0.92 High Similarity NPC130015
0.92 High Similarity NPC38361
0.9195 High Similarity NPC472406
0.9189 High Similarity NPC306788
0.9167 High Similarity NPC472515
0.9167 High Similarity NPC155264
0.9167 High Similarity NPC67450
0.9167 High Similarity NPC210460
0.9167 High Similarity NPC193881
0.9161 High Similarity NPC253616
0.9156 High Similarity NPC216092
0.9139 High Similarity NPC41719
0.9133 High Similarity NPC472407
0.9097 High Similarity NPC36414
0.9091 High Similarity NPC243509
0.9091 High Similarity NPC268081
0.9079 High Similarity NPC233776
0.9073 High Similarity NPC263676
0.9048 High Similarity NPC17262
0.9038 High Similarity NPC179464
0.9034 High Similarity NPC136095
0.9026 High Similarity NPC33320
0.902 High Similarity NPC160015
0.902 High Similarity NPC247677
0.9007 High Similarity NPC98028
0.9 High Similarity NPC37226
0.9 High Similarity NPC226644
0.8974 High Similarity NPC78612
0.8974 High Similarity NPC234536
0.8968 High Similarity NPC115432
0.8968 High Similarity NPC260296
0.8961 High Similarity NPC260902
0.8961 High Similarity NPC296957
0.8958 High Similarity NPC472516
0.8904 High Similarity NPC473209
0.8903 High Similarity NPC244750
0.8903 High Similarity NPC476350
0.8903 High Similarity NPC476349
0.8897 High Similarity NPC103001
0.8896 High Similarity NPC470625
0.8889 High Similarity NPC1477
0.8889 High Similarity NPC213608
0.8889 High Similarity NPC122365
0.8882 High Similarity NPC290671
0.8882 High Similarity NPC170169
0.8882 High Similarity NPC116604
0.8875 High Similarity NPC144288
0.8874 High Similarity NPC296030
0.8874 High Similarity NPC39929
0.8874 High Similarity NPC317492
0.8867 High Similarity NPC130581
0.8867 High Similarity NPC12148
0.8861 High Similarity NPC179015
0.8861 High Similarity NPC173149
0.8859 High Similarity NPC171656
0.8839 High Similarity NPC65504
0.8831 High Similarity NPC198490
0.8831 High Similarity NPC474542
0.8828 High Similarity NPC254741
0.8828 High Similarity NPC29638
0.8824 High Similarity NPC5871
0.8824 High Similarity NPC67654
0.8816 High Similarity NPC230713
0.8816 High Similarity NPC78335
0.8808 High Similarity NPC168085
0.8808 High Similarity NPC135325
0.8805 High Similarity NPC323137
0.88 High Similarity NPC210826
0.88 High Similarity NPC300267
0.88 High Similarity NPC51641
0.8797 High Similarity NPC65846
0.8797 High Similarity NPC155640
0.8792 High Similarity NPC184702
0.8773 High Similarity NPC107244
0.8773 High Similarity NPC325176
0.8767 High Similarity NPC38153
0.8766 High Similarity NPC183874
0.8766 High Similarity NPC472462
0.8765 High Similarity NPC233956
0.8765 High Similarity NPC72455
0.8758 High Similarity NPC51404
0.8758 High Similarity NPC156244
0.875 High Similarity NPC37208
0.875 High Similarity NPC247743
0.875 High Similarity NPC221868
0.875 High Similarity NPC178202
0.875 High Similarity NPC164299
0.8742 High Similarity NPC259007
0.8742 High Similarity NPC329215
0.8742 High Similarity NPC204088
0.8741 High Similarity NPC175159
0.8734 High Similarity NPC193998
0.8733 High Similarity NPC294365
0.8733 High Similarity NPC179970
0.8712 High Similarity NPC53917
0.8712 High Similarity NPC224165
0.871 High Similarity NPC108937
0.871 High Similarity NPC148938
0.871 High Similarity NPC279218
0.8701 High Similarity NPC253872
0.8699 High Similarity NPC161196
0.8693 High Similarity NPC474735
0.869 High Similarity NPC229128
0.8684 High Similarity NPC272194
0.8681 High Similarity NPC55147
0.8681 High Similarity NPC54503
0.8681 High Similarity NPC229646
0.8675 High Similarity NPC473927
0.8675 High Similarity NPC470322
0.8675 High Similarity NPC154217
0.8671 High Similarity NPC472517
0.8671 High Similarity NPC264293
0.8667 High Similarity NPC470932
0.8667 High Similarity NPC302181
0.8667 High Similarity NPC225884
0.8662 High Similarity NPC40583
0.8658 High Similarity NPC22467
0.8658 High Similarity NPC297985
0.8654 High Similarity NPC469936
0.8654 High Similarity NPC474738
0.8654 High Similarity NPC321372
0.8654 High Similarity NPC129053
0.8654 High Similarity NPC78554
0.8654 High Similarity NPC474609
0.8654 High Similarity NPC109967
0.8654 High Similarity NPC475797
0.8649 High Similarity NPC11566
0.8645 High Similarity NPC186507
0.8645 High Similarity NPC235333
0.8642 High Similarity NPC120220
0.8642 High Similarity NPC281835
0.8639 High Similarity NPC259685
0.8636 High Similarity NPC318424
0.8634 High Similarity NPC320789
0.863 High Similarity NPC46869
0.8625 High Similarity NPC136641
0.8621 High Similarity NPC223354
0.8621 High Similarity NPC292998
0.8618 High Similarity NPC471285
0.8618 High Similarity NPC282335
0.8618 High Similarity NPC17816
0.8618 High Similarity NPC218300
0.8616 High Similarity NPC219861
0.8609 High Similarity NPC230943
0.8609 High Similarity NPC1886
0.8609 High Similarity NPC311741
0.8609 High Similarity NPC196137
0.8609 High Similarity NPC469953
0.8609 High Similarity NPC234629
0.8608 High Similarity NPC43971
0.8608 High Similarity NPC19554
0.8608 High Similarity NPC74749
0.86 High Similarity NPC294432
0.86 High Similarity NPC470556
0.86 High Similarity NPC36181
0.86 High Similarity NPC112829
0.86 High Similarity NPC53192
0.86 High Similarity NPC472344
0.8599 High Similarity NPC268360
0.8599 High Similarity NPC164110
0.8599 High Similarity NPC96342
0.8599 High Similarity NPC212967
0.8599 High Similarity NPC246647
0.8591 High Similarity NPC474037
0.8591 High Similarity NPC472409
0.859 High Similarity NPC213936
0.859 High Similarity NPC297531
0.8589 High Similarity NPC472584
0.8581 High Similarity NPC476238
0.8581 High Similarity NPC327269
0.8581 High Similarity NPC207624

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC191104 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
0.979 High Similarity NPD920 Approved
0.965 High Similarity NPD642 Clinical (unspecified phase)
0.951 High Similarity NPD643 Clinical (unspecified phase)
0.9301 High Similarity NPD1243 Approved
0.9026 High Similarity NPD919 Approved
0.8699 High Similarity NPD2796 Approved
0.8671 High Similarity NPD1247 Approved
0.8487 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8421 Intermediate Similarity NPD6799 Approved
0.8408 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8408 Intermediate Similarity NPD7819 Suspended
0.8397 Intermediate Similarity NPD7411 Suspended
0.8365 Intermediate Similarity NPD3749 Approved
0.8344 Intermediate Similarity NPD6801 Discontinued
0.8261 Intermediate Similarity NPD5494 Approved
0.825 Intermediate Similarity NPD7075 Discontinued
0.8217 Intermediate Similarity NPD6599 Discontinued
0.8204 Intermediate Similarity NPD6559 Discontinued
0.8146 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.8133 Intermediate Similarity NPD3748 Approved
0.8133 Intermediate Similarity NPD1510 Phase 2
0.8129 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.8129 Intermediate Similarity NPD2533 Approved
0.8129 Intermediate Similarity NPD2532 Approved
0.8129 Intermediate Similarity NPD2534 Approved
0.8125 Intermediate Similarity NPD3817 Phase 2
0.8101 Intermediate Similarity NPD4380 Phase 2
0.8092 Intermediate Similarity NPD1549 Phase 2
0.8082 Intermediate Similarity NPD6832 Phase 2
0.8079 Intermediate Similarity NPD1551 Phase 2
0.8075 Intermediate Similarity NPD7768 Phase 2
0.8063 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8061 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.8039 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.8039 Intermediate Similarity NPD2800 Approved
0.8026 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8026 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.8013 Intermediate Similarity NPD2799 Discontinued
0.8 Intermediate Similarity NPD3926 Phase 2
0.7987 Intermediate Similarity NPD1240 Approved
0.7973 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7973 Intermediate Similarity NPD2313 Discontinued
0.7964 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7963 Intermediate Similarity NPD3882 Suspended
0.7914 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7908 Intermediate Similarity NPD2344 Approved
0.7901 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7881 Intermediate Similarity NPD1607 Approved
0.7871 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7871 Intermediate Similarity NPD3750 Approved
0.7857 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD3818 Discontinued
0.7843 Intermediate Similarity NPD2935 Discontinued
0.784 Intermediate Similarity NPD2801 Approved
0.7824 Intermediate Similarity NPD5953 Discontinued
0.7815 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7811 Intermediate Similarity NPD7286 Phase 2
0.7799 Intermediate Similarity NPD5403 Approved
0.7791 Intermediate Similarity NPD5402 Approved
0.7785 Intermediate Similarity NPD5401 Approved
0.7778 Intermediate Similarity NPD1934 Approved
0.7725 Intermediate Similarity NPD6232 Discontinued
0.7725 Intermediate Similarity NPD6808 Phase 2
0.7722 Intermediate Similarity NPD1511 Approved
0.7707 Intermediate Similarity NPD2309 Approved
0.7706 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7706 Intermediate Similarity NPD5844 Phase 1
0.7703 Intermediate Similarity NPD1019 Discontinued
0.7702 Intermediate Similarity NPD3226 Approved
0.7692 Intermediate Similarity NPD7473 Discontinued
0.7688 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7665 Intermediate Similarity NPD6959 Discontinued
0.7636 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7625 Intermediate Similarity NPD1512 Approved
0.7616 Intermediate Similarity NPD1296 Phase 2
0.758 Intermediate Similarity NPD2654 Approved
0.7564 Intermediate Similarity NPD1471 Phase 3
0.7564 Intermediate Similarity NPD2346 Discontinued
0.7561 Intermediate Similarity NPD6279 Approved
0.7561 Intermediate Similarity NPD6280 Approved
0.7551 Intermediate Similarity NPD9717 Approved
0.7532 Intermediate Similarity NPD4628 Phase 3
0.7529 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7517 Intermediate Similarity NPD3267 Approved
0.7517 Intermediate Similarity NPD3266 Approved
0.7517 Intermediate Similarity NPD1203 Approved
0.7516 Intermediate Similarity NPD4307 Phase 2
0.7515 Intermediate Similarity NPD5710 Approved
0.7515 Intermediate Similarity NPD5711 Approved
0.7515 Intermediate Similarity NPD7229 Phase 3
0.7483 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7458 Intermediate Similarity NPD8434 Phase 2
0.744 Intermediate Similarity NPD5537 Clinical (unspecified phase)
0.7436 Intermediate Similarity NPD7033 Discontinued
0.7429 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7427 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7427 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7427 Intermediate Similarity NPD6166 Phase 2
0.7419 Intermediate Similarity NPD6651 Approved
0.7399 Intermediate Similarity NPD7054 Approved
0.7394 Intermediate Similarity NPD5890 Approved
0.7394 Intermediate Similarity NPD5889 Approved
0.7386 Intermediate Similarity NPD3268 Approved
0.7374 Intermediate Similarity NPD4287 Approved
0.7365 Intermediate Similarity NPD422 Phase 1
0.7356 Intermediate Similarity NPD7074 Phase 3
0.7356 Intermediate Similarity NPD7472 Approved
0.7355 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD5124 Phase 1
0.7355 Intermediate Similarity NPD1933 Approved
0.7355 Intermediate Similarity NPD447 Suspended
0.7351 Intermediate Similarity NPD2798 Approved
0.7326 Intermediate Similarity NPD2403 Approved
0.7325 Intermediate Similarity NPD4308 Phase 3
0.7314 Intermediate Similarity NPD6797 Phase 2
0.7305 Intermediate Similarity NPD1465 Phase 2
0.7289 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7285 Intermediate Similarity NPD2797 Approved
0.7273 Intermediate Similarity NPD7251 Discontinued
0.7257 Intermediate Similarity NPD1729 Discontinued
0.7255 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD230 Phase 1
0.7232 Intermediate Similarity NPD7808 Phase 3
0.723 Intermediate Similarity NPD17 Approved
0.7229 Intermediate Similarity NPD6585 Discontinued
0.7225 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD1241 Discontinued
0.7216 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7205 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7202 Intermediate Similarity NPD5760 Phase 2
0.7202 Intermediate Similarity NPD5761 Phase 2
0.72 Intermediate Similarity NPD3972 Approved
0.7168 Intermediate Similarity NPD5242 Approved
0.7161 Intermediate Similarity NPD411 Approved
0.716 Intermediate Similarity NPD4288 Approved
0.716 Intermediate Similarity NPD2296 Approved
0.716 Intermediate Similarity NPD3887 Approved
0.7135 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7134 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7125 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7125 Intermediate Similarity NPD6004 Phase 3
0.7125 Intermediate Similarity NPD6002 Phase 3
0.7125 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7125 Intermediate Similarity NPD6005 Phase 3
0.7107 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD3225 Approved
0.7095 Intermediate Similarity NPD9545 Approved
0.7086 Intermediate Similarity NPD1608 Approved
0.7081 Intermediate Similarity NPD4361 Phase 2
0.7081 Intermediate Similarity NPD4362 Clinical (unspecified phase)
0.707 Intermediate Similarity NPD943 Approved
0.707 Intermediate Similarity NPD2979 Phase 3
0.7066 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7066 Intermediate Similarity NPD7458 Discontinued
0.7059 Intermediate Similarity NPD5353 Approved
0.7052 Intermediate Similarity NPD7199 Phase 2
0.7051 Intermediate Similarity NPD3764 Approved
0.7051 Intermediate Similarity NPD1699 Clinical (unspecified phase)
0.7051 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD1652 Phase 2
0.7027 Intermediate Similarity NPD4360 Phase 2
0.7027 Intermediate Similarity NPD4363 Phase 3
0.7025 Intermediate Similarity NPD6355 Discontinued
0.7019 Intermediate Similarity NPD2353 Approved
0.7019 Intermediate Similarity NPD2355 Clinical (unspecified phase)
0.7011 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.6995 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6994 Remote Similarity NPD7003 Approved
0.6993 Remote Similarity NPD1876 Approved
0.6988 Remote Similarity NPD6273 Approved
0.6982 Remote Similarity NPD6385 Approved
0.6982 Remote Similarity NPD6386 Approved
0.6975 Remote Similarity NPD2424 Discontinued
0.6971 Remote Similarity NPD7184 Clinical (unspecified phase)
0.697 Remote Similarity NPD6143 Clinical (unspecified phase)
0.697 Remote Similarity NPD7390 Discontinued
0.6962 Remote Similarity NPD3142 Approved
0.6962 Remote Similarity NPD3140 Approved
0.6959 Remote Similarity NPD5616 Clinical (unspecified phase)
0.6959 Remote Similarity NPD9493 Approved
0.6957 Remote Similarity NPD4477 Approved
0.6957 Remote Similarity NPD4476 Approved
0.6948 Remote Similarity NPD1164 Approved
0.6943 Remote Similarity NPD6798 Discontinued
0.6941 Remote Similarity NPD37 Approved
0.6933 Remote Similarity NPD5691 Approved
0.6923 Remote Similarity NPD4908 Phase 1
0.6919 Remote Similarity NPD4966 Approved
0.6919 Remote Similarity NPD4965 Approved
0.6919 Remote Similarity NPD4967 Phase 2
0.6918 Remote Similarity NPD5535 Approved
0.6908 Remote Similarity NPD1281 Approved
0.6906 Remote Similarity NPD8313 Approved
0.6906 Remote Similarity NPD8312 Approved
0.6901 Remote Similarity NPD8455 Phase 2
0.6889 Remote Similarity NPD6104 Discontinued
0.6886 Remote Similarity NPD5049 Phase 3
0.6886 Remote Similarity NPD2186 Approved
0.6879 Remote Similarity NPD6971 Discontinued
0.6878 Remote Similarity NPD8285 Discontinued

Structure

External Identifiers

PubChem CID   5471349
ChEMBL   CHEMBL1078442
ZINC  

Physicochemical Properties

Molecular Weight:  338.15
ALogP:  2.7618
MLogP:  3.33
XLogP:  4.713
# Rotatable Bonds:  9
Polar Surface Area:  48.67
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  25

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Structure MOL file  
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Biological Activities  
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