Natural Product: NPC174802

Natural Product ID:  NPC174802
Common Name:   Adenosine Triphosphate
IUPAC Name:   [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Synonyms:   Adenosine triphosphate
Molecular Formula:   C10H16N5O13P3
Standard InCHIKey:  ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Standard InCHI:  InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Canonical SMILES:  O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
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 saliva DOI[10.1007/s11306-015-0840-5]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO1797 Homo sapiens Species Hominidae Eukaryota cytoplasm PMID[15882454]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[15993662]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4492 Individual Protein P2Y purinoceptor 1 Meleagris gallopavo EC50 = 2800 nM 12213051
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 230 nM 12213051
NPT3827 Individual Protein Pyrimidinergic receptor P2Y4 Homo sapiens EC50 = 43000 nM 12213051
NPT3828 Individual Protein Pyrimidinergic receptor P2Y4 Rattus norvegicus EC50 = 1800 nM 12213051
NPT1391 Individual Protein Pyrimidinergic receptor P2Y6 Homo sapiens EC50 > 100000 nM 12213051
NPT3829 Individual Protein Purinergic receptor P2Y11 Homo sapiens EC50 = 17000 nM 12213051
NPT4493 Individual Protein Purinergic receptor P2Y12 Rattus norvegicus EC50 = 3190 nM 12213051
NPT2674 Individual Protein P2X purinoceptor 1 Homo sapiens EC50 = 56 nM 12213051
NPT4953 Individual Protein P2X purinoceptor 2 Rattus norvegicus EC50 = 1400 nM 12213051
NPT2675 Individual Protein P2X purinoceptor 3 Homo sapiens EC50 = 340 nM 12213051
NPT4954 Individual Protein P2X purinoceptor 4 Homo sapiens EC50 = 500 nM 12213051
NPT2671 Individual Protein P2X purinoceptor 4 Rattus norvegicus EC50 = 1000 nM 12213051
NPT4494 Individual Protein P2X purinoceptor 5 Rattus norvegicus EC50 = 1000 nM 12213051
NPT4495 Individual Protein P2X purinoceptor 6 Rattus norvegicus EC50 = 1000 nM 12213051
NPT2654 Individual Protein P2X purinoceptor 7 Homo sapiens EC50 = 780000 nM 12213051
NPT4492 Individual Protein P2Y purinoceptor 1 Meleagris gallopavo EC50 = 6353 nM 10479295
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 60 % 10411489
NPT1755 Individual Protein Thymidine kinase, cytosolic Homo sapiens Inhibition = 0 % 7040662
NPT2 Others Unspecified Inhibition = 0 % 7040662
NPT4956 Individual Protein Hexokinase type I Rattus norvegicus Inhibition = 0 % 7040662
NPT4957 Individual Protein Hexokinase type II Rattus norvegicus Inhibition = 0 % 7040662
NPT4958 Individual Protein Hexokinase type III Rattus norvegicus Inhibition = 0 % 7040662
NPT4492 Individual Protein P2Y purinoceptor 1 Meleagris gallopavo EC50 = 2800 nM 11985476
NPT3825 Individual Protein Purinergic receptor P2Y1 Homo sapiens EC50 = 1500 nM 11985476
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 85 nM 11985476
NPT3829 Individual Protein Purinergic receptor P2Y11 Homo sapiens EC50 = 17300 nM 11985476
NPT4959 Individual Protein Ectonucleoside triphosphate diphosphohydrolase 1 Rattus norvegicus Activity = 100 % 11985476
NPT4960 Individual Protein Ectonucleoside triphosphate diphosphohydrolase 2 Rattus norvegicus Activity = 100 % 11985476
NPT2 Others Unspecified Kd = 10000 nM 9089334
NPT4759 Individual Protein Adenylate kinase 2 Rattus norvegicus Ki = 90000 nM 6292418
NPT4760 Individual Protein Adenylate kinase 1 Rattus norvegicus Ki = 570000 nM 6292418
NPT2672 Individual Protein Dihydroorotase Homo sapiens Activity = 100 % 10.1016/0960-894X(96)00452-0
NPT4961 Individual Protein Glycerol kinase Homo sapiens Ki = 200000 nM 10.1016/S0960-894X(97)10051-8
NPT3831 Individual Protein Purinergic receptor P2Y1 Rattus norvegicus EC50 = 590 nM 15317453
NPT1758 Individual Protein Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus Ratio = 1700 15828825
NPT4500 Individual Protein Heat shock protein 90 beta Canis lupus familiaris EC50 = 19000 nM 16854066
NPT2264 Protein Family Heat shock protein HSP90 Homo sapiens EC50 = 1500000 nM 16854066
NPT3582 Individual Protein Ketopantoate reductase Escherichia coli K-12 Kd = 130000 nM 16884311
NPT3582 Individual Protein Ketopantoate reductase Escherichia coli K-12 Ki = 610000 nM 16884311
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 85 nM 17302398
NPT3827 Individual Protein Pyrimidinergic receptor P2Y4 Homo sapiens Kb = 708 nM 17302398
NPT2757 Individual Protein Purinergic receptor P2Y12 Homo sapiens Inhibition = 63 % 18232657
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 95.8 nM 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 1000 nM 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens Ratio EC50 = 4 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens Ratio EC50 = 2 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 63.1 nM 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 30.1 nM 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 239 nM 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 183 nM 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 237 nM 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 11700 nM 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 299 nM 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 111 nM 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 120 nM 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 > 300000 nM 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens Ratio EC50 = 3 19419204
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens Ratio EC50 = 10 19419204
NPT2 Others Unspecified IC50 = 500 nM 19256508
NPT2 Others Unspecified IC50 > 400000 nM 19256508
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens EC50 = 85 nM 19419868
NPT1441 Individual Protein MAP kinase-activated protein kinase 2 Homo sapiens IC50 = 2800 nM 19919896
NPT1441 Individual Protein MAP kinase-activated protein kinase 2 Homo sapiens IC50 = 6300 nM 19919896
NPT1441 Individual Protein MAP kinase-activated protein kinase 2 Homo sapiens IC50 = 12000 nM 19919896
NPT3825 Individual Protein Purinergic receptor P2Y1 Homo sapiens EC50 = 200 nM 20175517
NPT2 Others Unspecified Kd = 134000 nM 20964406
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 5 nM PubChem BioAssay data set
NPT4848 Individual Protein Heat shock 70 kDa protein 1 Homo sapiens IC50 = 3370 nM PubChem BioAssay data set
NPT1224 Individual Protein Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens IC50 > 100000 nM PubChem BioAssay data set
NPT2604 Individual Protein Heat shock cognate 71 kDa protein Homo sapiens IC50 = 17300 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 31622.8 nM PubChem BioAssay data set
NPT4325 Individual Protein Pantothenate synthetase Mycobacterium tuberculosis Activity = 42.6 % 21641210
NPT4325 Individual Protein Pantothenate synthetase Mycobacterium tuberculosis Activity = 9.77 % 21641210
NPT4325 Individual Protein Pantothenate synthetase Mycobacterium tuberculosis Activity = 2 10'10L/mol/s 21641210
NPT3825 Individual Protein Purinergic receptor P2Y1 Homo sapiens EC50 = 150 nM 21090681
NPT3829 Individual Protein Purinergic receptor P2Y11 Homo sapiens EC50 = 3300 nM 21090681
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 19011.5 nM PubChem BioAssay data set
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis Potency 11423.9 nM PubChem BioAssay data set
NPT101 Individual Protein Glucagon-like peptide 1 receptor Homo sapiens Potency 25118.9 nM PubChem BioAssay data set
NPT4964 Individual Protein P2X purinoceptor 4 Mus musculus EC50 = 1000 nM 23075067
NPT2671 Individual Protein P2X purinoceptor 4 Rattus norvegicus EC50 = 1000 nM 23075067
NPT4954 Individual Protein P2X purinoceptor 4 Homo sapiens EC50 = 1000 nM 23075067
NPT3831 Individual Protein Purinergic receptor P2Y1 Rattus norvegicus EC50 = 200 nM 22873688
NPT616 Cell Line MDCK Canis lupus familiaris Activity = 132 nM 23163425
NPT681 Cell Line PC-12 Rattus norvegicus Inhibition = 45 % 23751098
NPT2 Others Unspecified IC50 = 60000 nM 23751098
NPT2 Others Unspecified IC50 > 500000 nM 23751098
NPT3829 Individual Protein Purinergic receptor P2Y11 Homo sapiens EC50 = 6700 nM 23751098
NPT3825 Individual Protein Purinergic receptor P2Y1 Homo sapiens EC50 = 850 nM 23751098
NPT2 Others Unspecified Ki = 18 nM 23403082
NPT2 Others Unspecified IC50 = 18 nM 23403082
NPT2 Others Unspecified Inhibition = 22 % 23403082
NPT4505 Individual Protein Heat shock protein 75 kDa, mitochondrial Homo sapiens Activity = 31.3 nM 23965125
NPT2 Others Unspecified Ratio = 10 23965125
NPT4504 Individual Protein Endoplasmin Homo sapiens Activity = 3.4 nM 23965125
NPT2264 Protein Family Heat shock protein HSP90 Homo sapiens Activity = 0.84 nM 23965125
NPT4505 Individual Protein Heat shock protein 75 kDa, mitochondrial Homo sapiens IC50 = 31303 nM 23965125
NPT4500 Individual Protein Heat shock protein 90 beta Canis lupus familiaris IC50 = 3241 nM 23965125
NPT1429 Individual Protein Heat shock protein HSP 90-beta Homo sapiens IC50 = 893677 nM 23965125
NPT918 Individual Protein Heat shock protein HSP 90-alpha Homo sapiens IC50 = 861330 nM 23965125
NPT2 Others Unspecified Potency 4771.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 26603.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2984.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21313.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6007 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 11883.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9439.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 14960.1 nM PubChem BioAssay data set
NPT4216 Individual Protein Thymidine kinase, cytosolic Cricetulus griseus Activity = 100 % 458818
NPT1755 Individual Protein Thymidine kinase, cytosolic Homo sapiens Activity = 100 % 458818
NPT4863 Individual Protein Thymidine kinase, mitochondrial Homo sapiens Activity = 100 % 458818
NPT3825 Individual Protein Purinergic receptor P2Y1 Homo sapiens EC50 = 850 nM 24846781
NPT2603 Individual Protein Adenosine kinase Homo sapiens Activity = 100 % 25259627
NPT2603 Individual Protein Adenosine kinase Homo sapiens Activity < 1 % 25259627
NPT2 Others Unspecified Activity = 100 % 25259627
NPT2 Others Unspecified Activity = 57 % 25259627
NPT2 Others Unspecified Activity = 24 % 25259627
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.64 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.78 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.97 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.76 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.75 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.68 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.62 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.34 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.54 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.81 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 1.16 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.77 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.72 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.57 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.94 25611072
NPT1434 Individual Protein Serine/threonine-protein kinase B-raf Homo sapiens Ratio = 0.95 25611072
NPT2 Others Unspecified Potency 15089 nM PubChem BioAssay data set
NPT3829 Individual Protein Purinergic receptor P2Y11 Homo sapiens EC50 = 6700 nM 26447940
NPT3825 Individual Protein Purinergic receptor P2Y1 Homo sapiens EC50 = 850 nM 26447940
NPT2 Others Unspecified IC50 = 60000 nM 26447940
NPT2757 Individual Protein Purinergic receptor P2Y12 Homo sapiens IC50 = 251188.64 nM 27133596

  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 NPC174802 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
0.9929 High Similarity NPC164952
0.9929 High Similarity NPC130586
0.986 High Similarity NPC226245
0.9787 High Similarity NPC161224
0.9787 High Similarity NPC211025
0.9787 High Similarity NPC85689
0.9787 High Similarity NPC185991
0.9718 High Similarity NPC321814
0.965 High Similarity NPC212551
0.965 High Similarity NPC302778
0.9586 High Similarity NPC316618
0.9574 High Similarity NPC121222
0.9527 High Similarity NPC323091
0.9517 High Similarity NPC224076
0.9362 High Similarity NPC156461
0.9362 High Similarity NPC21448
0.9362 High Similarity NPC107374
0.9296 High Similarity NPC164665
0.9296 High Similarity NPC189068
0.9231 High Similarity NPC309832
0.9231 High Similarity NPC219313
0.9231 High Similarity NPC269827
0.922 High Similarity NPC229974
0.9078 High Similarity NPC209525
0.9078 High Similarity NPC161659
0.9038 High Similarity NPC326529
0.8981 High Similarity NPC324198
0.8981 High Similarity NPC319100
0.8981 High Similarity NPC189261
0.8961 High Similarity NPC321458
0.8961 High Similarity NPC324033
0.8951 High Similarity NPC314152
0.8944 High Similarity NPC317821
0.8919 High Similarity NPC472816
0.8903 High Similarity NPC326082
0.8896 High Similarity NPC261595
0.8808 High Similarity NPC239737
0.8667 High Similarity NPC207633
0.8611 High Similarity NPC129756
0.8533 High Similarity NPC150853
0.8467 Intermediate Similarity NPC136349
0.8442 Intermediate Similarity NPC311197
0.8442 Intermediate Similarity NPC54320
0.8442 Intermediate Similarity NPC313754
0.8421 Intermediate Similarity NPC328479
0.8414 Intermediate Similarity NPC30326
0.8389 Intermediate Similarity NPC64705
0.8389 Intermediate Similarity NPC232408
0.8377 Intermediate Similarity NPC52238
0.8322 Intermediate Similarity NPC177169
0.8322 Intermediate Similarity NPC317746
0.8288 Intermediate Similarity NPC33996
0.8276 Intermediate Similarity NPC320818
0.8255 Intermediate Similarity NPC211820
0.8255 Intermediate Similarity NPC251233
0.8255 Intermediate Similarity NPC318590
0.82 Intermediate Similarity NPC89147
0.82 Intermediate Similarity NPC274384
0.8153 Intermediate Similarity NPC195140
0.8121 Intermediate Similarity NPC186619
0.8052 Intermediate Similarity NPC326694
0.8012 Intermediate Similarity NPC324484
0.7975 Intermediate Similarity NPC93365
0.7975 Intermediate Similarity NPC290959
0.7963 Intermediate Similarity NPC325906
0.7888 Intermediate Similarity NPC14590
0.7785 Intermediate Similarity NPC61198
0.7718 Intermediate Similarity NPC262926
0.7679 Intermediate Similarity NPC313897
0.761 Intermediate Similarity NPC321052
0.7572 Intermediate Similarity NPC24589
0.7543 Intermediate Similarity NPC78941
0.7543 Intermediate Similarity NPC282458
0.7533 Intermediate Similarity NPC319221
0.7467 Intermediate Similarity NPC324009
0.7372 Intermediate Similarity NPC74306
0.7372 Intermediate Similarity NPC315642
0.7247 Intermediate Similarity NPC313514
0.7118 Intermediate Similarity NPC33382
0.7076 Intermediate Similarity NPC125659
0.7076 Intermediate Similarity NPC168702
0.7059 Intermediate Similarity NPC276373
0.7021 Intermediate Similarity NPC5802
0.7015 Intermediate Similarity NPC107160
0.6994 Remote Similarity NPC222174
0.6984 Remote Similarity NPC157821
0.6912 Remote Similarity NPC21461
0.6882 Remote Similarity NPC321393
0.6812 Remote Similarity NPC158055
0.6779 Remote Similarity NPC327579
0.6584 Remote Similarity NPC250178
0.6582 Remote Similarity NPC57279
0.6573 Remote Similarity NPC476564
0.6561 Remote Similarity NPC104011
0.6561 Remote Similarity NPC246193
0.6479 Remote Similarity NPC174114
0.6479 Remote Similarity NPC87981
0.6452 Remote Similarity NPC248007
0.6351 Remote Similarity NPC312187
0.6351 Remote Similarity NPC4837
0.6294 Remote Similarity NPC103388
0.6274 Remote Similarity NPC160666
0.6258 Remote Similarity NPC139776
0.625 Remote Similarity NPC287876
0.6207 Remote Similarity NPC472834
0.6188 Remote Similarity NPC14330
0.6122 Remote Similarity NPC18335
0.5975 Remote Similarity NPC109322
0.5936 Remote Similarity NPC164845
0.5906 Remote Similarity NPC217656
0.5897 Remote Similarity NPC68938
0.5872 Remote Similarity NPC89139
0.5858 Remote Similarity NPC296437
0.5824 Remote Similarity NPC470266
0.5813 Remote Similarity NPC5707
0.5806 Remote Similarity NPC313547
0.5771 Remote Similarity NPC244700
0.5756 Remote Similarity NPC476433
0.5756 Remote Similarity NPC476528
0.5741 Remote Similarity NPC180493
0.5723 Remote Similarity NPC474986
0.5723 Remote Similarity NPC476520
0.5723 Remote Similarity NPC476522
0.5723 Remote Similarity NPC476013
0.5722 Remote Similarity NPC472833
0.5722 Remote Similarity NPC265111
0.5714 Remote Similarity NPC476408
0.5696 Remote Similarity NPC189314
0.569 Remote Similarity NPC476521
0.5677 Remote Similarity NPC473585
0.5667 Remote Similarity NPC476561
0.5628 Remote Similarity NPC472832
0.5628 Remote Similarity NPC18308

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC174802 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 NPD339 Approved
0.9929 High Similarity NPD338 Approved
0.9787 High Similarity NPD283 Approved
0.965 High Similarity NPD242 Approved
0.9517 High Similarity NPD169 Phase 2
0.9362 High Similarity NPD249 Approved
0.9362 High Similarity NPD250 Approved
0.9231 High Similarity NPD195 Approved
0.9231 High Similarity NPD186 Discovery
0.8986 High Similarity NPD3107 Discontinued
0.8986 High Similarity NPD1750 Clinical (unspecified phase)
0.8986 High Similarity NPD1369 Phase 2
0.8981 High Similarity NPD4171 Clinical (unspecified phase)
0.8951 High Similarity NPD185 Approved
0.8924 High Similarity NPD1412 Clinical (unspecified phase)
0.8896 High Similarity NPD247 Clinical (unspecified phase)
0.8896 High Similarity NPD7988 Suspended
0.8828 High Similarity NPD166 Approved
0.8812 High Similarity NPD4716 Approved
0.8811 High Similarity NPD193 Suspended
0.8808 High Similarity NPD2624 Phase 2
0.8808 High Similarity NPD2646 Discontinued
0.8808 High Similarity NPD1732 Phase 3
0.8758 High Similarity NPD4744 Clinical (unspecified phase)
0.8701 High Similarity NPD3083 Approved
0.8545 High Similarity NPD6417 Clinical (unspecified phase)
0.8467 Intermediate Similarity NPD548 Clinical (unspecified phase)
0.8443 Intermediate Similarity NPD2632 Approved
0.8443 Intermediate Similarity NPD2631 Clinical (unspecified phase)
0.8443 Intermediate Similarity NPD2630 Approved
0.8442 Intermediate Similarity NPD220 Clinical (unspecified phase)
0.8442 Intermediate Similarity NPD218 Approved
0.8442 Intermediate Similarity NPD217 Approved
0.8442 Intermediate Similarity NPD216 Approved
0.8442 Intermediate Similarity NPD219 Phase 3
0.8365 Intermediate Similarity NPD2647 Phase 3
0.8247 Intermediate Similarity NPD214 Approved
0.8247 Intermediate Similarity NPD213 Clinical (unspecified phase)
0.811 Intermediate Similarity NPD5666 Phase 2
0.8079 Intermediate Similarity NPD7158 Phase 1
0.8056 Intermediate Similarity NPD248 Discontinued
0.7986 Intermediate Similarity NPD9633 Phase 3
0.7975 Intermediate Similarity NPD546 Clinical (unspecified phase)
0.7963 Intermediate Similarity NPD1776 Approved
0.7963 Intermediate Similarity NPD1777 Approved
0.7935 Intermediate Similarity NPD3085 Phase 1
0.7931 Intermediate Similarity NPD9632 Phase 3
0.7925 Intermediate Similarity NPD4074 Clinical (unspecified phase)
0.7917 Intermediate Similarity NPD870 Clinical (unspecified phase)
0.7902 Intermediate Similarity NPD9408 Phase 3
0.7885 Intermediate Similarity NPD3086 Phase 3
0.7785 Intermediate Similarity NPD252 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD1692 Approved
0.7697 Intermediate Similarity NPD3696 Approved
0.7697 Intermediate Similarity NPD3695 Approved
0.7688 Intermediate Similarity NPD5683 Clinical (unspecified phase)
0.7688 Intermediate Similarity NPD5682 Phase 3
0.7688 Intermediate Similarity NPD5684 Clinical (unspecified phase)
0.7657 Intermediate Similarity NPD4054 Clinical (unspecified phase)
0.7607 Intermediate Similarity NPD516 Clinical (unspecified phase)
0.7582 Intermediate Similarity NPD549 Approved
0.7483 Intermediate Similarity NPD194 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD536 Clinical (unspecified phase)
0.7372 Intermediate Similarity NPD582 Approved
0.7325 Intermediate Similarity NPD4240 Approved
0.7267 Intermediate Similarity NPD3708 Phase 2
0.7247 Intermediate Similarity NPD7138 Phase 2
0.7222 Intermediate Similarity NPD353 Discontinued
0.7191 Intermediate Similarity NPD1063 Phase 2
0.717 Intermediate Similarity NPD171 Discontinued
0.7037 Intermediate Similarity NPD2965 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD2877 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD2876 Phase 3
0.699 Remote Similarity NPD5080 Phase 2
0.697 Remote Similarity NPD231 Clinical (unspecified phase)
0.6939 Remote Similarity NPD5079 Phase 2
0.6927 Remote Similarity NPD2824 Phase 2
0.6867 Remote Similarity NPD9605 Phase 3
0.6854 Remote Similarity NPD1046 Clinical (unspecified phase)
0.6824 Remote Similarity NPD9606 Approved
0.6812 Remote Similarity NPD6840 Approved
0.6786 Remote Similarity NPD2902 Phase 2
0.6786 Remote Similarity NPD2903 Clinical (unspecified phase)
0.6779 Remote Similarity NPD9607 Approved
0.6684 Remote Similarity NPD4495 Phase 1
0.6646 Remote Similarity NPD209 Clinical (unspecified phase)
0.6623 Remote Similarity NPD9409 Discontinued
0.6606 Remote Similarity NPD1730 Discontinued
0.6582 Remote Similarity NPD545 Clinical (unspecified phase)
0.6514 Remote Similarity NPD527 Clinical (unspecified phase)
0.651 Remote Similarity NPD9374 Approved
0.65 Remote Similarity NPD1119 Phase 2
0.6486 Remote Similarity NPD9373 Approved
0.6478 Remote Similarity NPD547 Clinical (unspecified phase)
0.6452 Remote Similarity NPD9084 Phase 2
0.6447 Remote Similarity NPD307 Approved
0.6415 Remote Similarity NPD282 Approved
0.6383 Remote Similarity NPD2152 Clinical (unspecified phase)
0.6364 Remote Similarity NPD1431 Approved
0.6364 Remote Similarity NPD2253 Discontinued
0.6364 Remote Similarity NPD1430 Approved
0.6335 Remote Similarity NPD1058 Discontinued
0.6331 Remote Similarity NPD775 Approved
0.6276 Remote Similarity NPD4458 Phase 2
0.6276 Remote Similarity NPD4459 Clinical (unspecified phase)
0.6272 Remote Similarity NPD7531 Clinical (unspecified phase)
0.625 Remote Similarity NPD8829 Clinical (unspecified phase)
0.6235 Remote Similarity NPD9083 Clinical (unspecified phase)
0.6226 Remote Similarity NPD1128 Approved
0.6226 Remote Similarity NPD1127 Approved
0.6211 Remote Similarity NPD207 Discontinued
0.6184 Remote Similarity NPD9584 Phase 2
0.6182 Remote Similarity NPD799 Phase 1
0.6182 Remote Similarity NPD1808 Phase 1
0.6124 Remote Similarity NPD6381 Phase 2
0.6122 Remote Similarity NPD8836 Approved
0.6121 Remote Similarity NPD6112 Approved
0.6108 Remote Similarity NPD1118 Discontinued
0.6101 Remote Similarity NPD281 Approved
0.6076 Remote Similarity NPD798 Discontinued
0.6061 Remote Similarity NPD1121 Approved
0.6061 Remote Similarity NPD1120 Approved
0.6 Remote Similarity NPD9417 Phase 3
0.6 Remote Similarity NPD5486 Discontinued
0.6 Remote Similarity NPD9416 Phase 3
0.6 Remote Similarity NPD2593 Clinical (unspecified phase)
0.5987 Remote Similarity NPD9375 Discontinued
0.597 Remote Similarity NPD4714 Approved
0.597 Remote Similarity NPD4713 Clinical (unspecified phase)
0.597 Remote Similarity NPD34 Approved
0.597 Remote Similarity NPD4715 Clinical (unspecified phase)
0.5964 Remote Similarity NPD535 Approved
0.5963 Remote Similarity NPD7502 Clinical (unspecified phase)
0.5941 Remote Similarity NPD1117 Clinical (unspecified phase)
0.5933 Remote Similarity NPD1816 Clinical (unspecified phase)
0.5924 Remote Similarity NPD9582 Phase 3
0.5911 Remote Similarity NPD8250 Phase 2
0.5911 Remote Similarity NPD5458 Discontinued
0.5906 Remote Similarity NPD9626 Clinical (unspecified phase)
0.5904 Remote Similarity NPD9484 Clinical (unspecified phase)
0.5882 Remote Similarity NPD2452 Phase 2
0.5882 Remote Similarity NPD2450 Phase 2
0.5882 Remote Similarity NPD2453 Phase 2
0.5882 Remote Similarity NPD2451 Phase 2
0.5869 Remote Similarity NPD6036 Suspended
0.5864 Remote Similarity NPD515 Phase 1
0.5852 Remote Similarity NPD7842 Phase 2
0.5829 Remote Similarity NPD691 Discontinued
0.5813 Remote Similarity NPD8830 Phase 3
0.5805 Remote Similarity NPD796 Phase 2
0.5769 Remote Similarity NPD9406 Approved
0.5741 Remote Similarity NPD78 Approved
0.5741 Remote Similarity NPD9544 Approved
0.5738 Remote Similarity NPD5768 Phase 2
0.5727 Remote Similarity NPD5627 Approved
0.5696 Remote Similarity NPD1368 Approved
0.5696 Remote Similarity NPD8831 Approved
0.5696 Remote Similarity NPD8833 Approved
0.5693 Remote Similarity NPD5665 Clinical (unspecified phase)
0.5677 Remote Similarity NPD6351 Discovery
0.5671 Remote Similarity NPD1775 Approved
0.5671 Remote Similarity NPD1085 Approved
0.567 Remote Similarity NPD3849 Clinical (unspecified phase)
0.5669 Remote Similarity NPD757 Phase 3
0.566 Remote Similarity NPD9360 Approved
0.5655 Remote Similarity NPD5340 Clinical (unspecified phase)
0.5654 Remote Similarity NPD534 Phase 2
0.5654 Remote Similarity NPD537 Phase 2
0.5654 Remote Similarity NPD4555 Clinical (unspecified phase)
0.5652 Remote Similarity NPD2221 Clinical (unspecified phase)
0.5635 Remote Similarity NPD1017 Clinical (unspecified phase)
0.5612 Remote Similarity NPD3913 Clinical (unspecified phase)
0.5607 Remote Similarity NPD6023 Discontinued
0.5604 Remote Similarity NPD3697 Discontinued

Structure

External Identifiers

PubChem CID   5957
ChEMBL   CHEMBL14249
ZINC  

Physicochemical Properties

Molecular Weight:  507.00
ALogP:  -2.7745
MLogP:  0.25
XLogP:  -5.925
# Rotatable Bonds:  15
Polar Surface Area:  308.56
# H-Bond Aceptor:  18
# H-Bond Donor:  7
# Rings:  3
# Heavy Atoms:  31

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Biological Activities  
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