NPASS drugs

Drug Information

Drug ID:	NPD7606
Drug Name:	Telapristone Acetate
Molecular Formula:	C31H39NO5
Canonical SMILES:	COCC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21)OC(=O)C
Standard InCHI:	InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1
Standard InCHIKey:	JVBGZFRPTRKSBB-MJBQOYBXSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7606

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	143
0.1-0.2	861
0.2-0.3	1807
0.3-0.4	5385
0.4-0.5	18085
0.5-0.6	4131
0.6-0.7	469
0.7-0.8	9
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7278	NPC473484
Intermediate Similarity	0.7186	NPC225319
Intermediate Similarity	0.7089	NPC315051
Intermediate Similarity	0.7083	NPC73644
Intermediate Similarity	0.7052	NPC476425
Intermediate Similarity	0.7041	NPC282339
Intermediate Similarity	0.7041	NPC99632
Intermediate Similarity	0.702	NPC470343
Intermediate Similarity	0.702	NPC472244
Remote Similarity	0.6994	NPC212799
Remote Similarity	0.6988	NPC478076
Remote Similarity	0.6982	NPC201424
Remote Similarity	0.6982	NPC248117
Remote Similarity	0.6982	NPC315368
Remote Similarity	0.6959	NPC226143
Remote Similarity	0.6946	NPC473297
Remote Similarity	0.6941	NPC293458
Remote Similarity	0.6933	NPC473541
Remote Similarity	0.6923	NPC193410
Remote Similarity	0.6879	NPC167724
Remote Similarity	0.6879	NPC223595
Remote Similarity	0.6879	NPC224970
Remote Similarity	0.6875	NPC203202
Remote Similarity	0.6875	NPC264482
Remote Similarity	0.6864	NPC123241
Remote Similarity	0.6864	NPC61013
Remote Similarity	0.6854	NPC11149
Remote Similarity	0.6836	NPC186669
Remote Similarity	0.6836	NPC476326
Remote Similarity	0.6796	NPC52262
Remote Similarity	0.679	NPC475128
Remote Similarity	0.6789	NPC475223
Remote Similarity	0.678	NPC476441
Remote Similarity	0.6774	NPC198205
Remote Similarity	0.6774	NPC21483
Remote Similarity	0.677	NPC472243
Remote Similarity	0.6768	NPC260194
Remote Similarity	0.6754	NPC246983
Remote Similarity	0.6754	NPC475448
Remote Similarity	0.6731	NPC314431
Remote Similarity	0.6725	NPC36495
Remote Similarity	0.6723	NPC469726
Remote Similarity	0.6723	NPC329338
Remote Similarity	0.6707	NPC314186
Remote Similarity	0.6707	NPC311330
Remote Similarity	0.6705	NPC313757
Remote Similarity	0.6704	NPC6974
Remote Similarity	0.6702	NPC198390
Remote Similarity	0.6684	NPC221687
Remote Similarity	0.6684	NPC475489
Remote Similarity	0.6667	NPC214626
Remote Similarity	0.6667	NPC251212
Remote Similarity	0.6667	NPC139085
Remote Similarity	0.6667	NPC96901
Remote Similarity	0.6667	NPC113946
Remote Similarity	0.6667	NPC112752
Remote Similarity	0.6667	NPC311054
Remote Similarity	0.6667	NPC285622
Remote Similarity	0.6649	NPC473375
Remote Similarity	0.6649	NPC97100
Remote Similarity	0.6648	NPC97584
Remote Similarity	0.6648	NPC469915
Remote Similarity	0.6647	NPC253667
Remote Similarity	0.6647	NPC114808
Remote Similarity	0.6647	NPC476750
Remote Similarity	0.6647	NPC242000
Remote Similarity	0.6647	NPC35510
Remote Similarity	0.6646	NPC53044
Remote Similarity	0.6632	NPC90358
Remote Similarity	0.6632	NPC107828
Remote Similarity	0.663	NPC14994
Remote Similarity	0.663	NPC476428
Remote Similarity	0.6627	NPC470579
Remote Similarity	0.6613	NPC25401
Remote Similarity	0.6612	NPC322621
Remote Similarity	0.6611	NPC321211
Remote Similarity	0.6611	NPC99043
Remote Similarity	0.6611	NPC218594
Remote Similarity	0.6608	NPC29285
Remote Similarity	0.6605	NPC153007
Remote Similarity	0.6593	NPC159963
Remote Similarity	0.6592	NPC475427
Remote Similarity	0.6587	NPC94602
Remote Similarity	0.6585	NPC472241
Remote Similarity	0.6581	NPC79698
Remote Similarity	0.6579	NPC112373
Remote Similarity	0.6579	NPC161956
Remote Similarity	0.6579	NPC258531
Remote Similarity	0.6573	NPC307640
Remote Similarity	0.6571	NPC472106
Remote Similarity	0.6566	NPC472242
Remote Similarity	0.6562	NPC136573
Remote Similarity	0.6562	NPC176371
Remote Similarity	0.6561	NPC150863
Remote Similarity	0.6554	NPC57051
Remote Similarity	0.6538	NPC119326
Remote Similarity	0.6536	NPC257490
Remote Similarity	0.6527	NPC478039
Remote Similarity	0.6522	NPC49184
Remote Similarity	0.6522	NPC472209
Remote Similarity	0.6519	NPC280807
Remote Similarity	0.6519	NPC472245
Remote Similarity	0.6516	NPC8990
Remote Similarity	0.6513	NPC291962
Remote Similarity	0.6513	NPC177684
Remote Similarity	0.6512	NPC36836
Remote Similarity	0.6512	NPC63370
Remote Similarity	0.6506	NPC282578
Remote Similarity	0.6494	NPC474058
Remote Similarity	0.6488	NPC476757
Remote Similarity	0.6486	NPC469547
Remote Similarity	0.6485	NPC471516
Remote Similarity	0.6478	NPC314098
Remote Similarity	0.6477	NPC470069
Remote Similarity	0.6477	NPC52059
Remote Similarity	0.6477	NPC471512
Remote Similarity	0.6474	NPC104345
Remote Similarity	0.6474	NPC477369
Remote Similarity	0.6471	NPC473298
Remote Similarity	0.6471	NPC243756
Remote Similarity	0.6467	NPC328824
Remote Similarity	0.6467	NPC9274
Remote Similarity	0.6464	NPC260075
Remote Similarity	0.6455	NPC103230
Remote Similarity	0.6453	NPC161827
Remote Similarity	0.6452	NPC181928
Remote Similarity	0.6446	NPC473922
Remote Similarity	0.6446	NPC308197
Remote Similarity	0.6442	NPC287358
Remote Similarity	0.6441	NPC214960
Remote Similarity	0.6441	NPC472114
Remote Similarity	0.6441	NPC278887
Remote Similarity	0.6441	NPC279527
Remote Similarity	0.6441	NPC472115
Remote Similarity	0.6433	NPC122106
Remote Similarity	0.6425	NPC126676
Remote Similarity	0.6425	NPC469671
Remote Similarity	0.6425	NPC126492
Remote Similarity	0.6414	NPC284102
Remote Similarity	0.641	NPC192533
Remote Similarity	0.64	NPC472164
Remote Similarity	0.6393	NPC471997
Remote Similarity	0.6392	NPC48992
Remote Similarity	0.6384	NPC477975
Remote Similarity	0.638	NPC478140
Remote Similarity	0.6379	NPC153694
Remote Similarity	0.6379	NPC211525
Remote Similarity	0.6375	NPC126458
Remote Similarity	0.6375	NPC183722
Remote Similarity	0.6374	NPC66936
Remote Similarity	0.6369	NPC116519
Remote Similarity	0.6369	NPC476749
Remote Similarity	0.6364	NPC472101
Remote Similarity	0.6364	NPC469741
Remote Similarity	0.6364	NPC21425
Remote Similarity	0.6364	NPC130251
Remote Similarity	0.6364	NPC176983
Remote Similarity	0.6364	NPC472120
Remote Similarity	0.6355	NPC473837
Remote Similarity	0.6354	NPC90967
Remote Similarity	0.6352	NPC477370
Remote Similarity	0.6345	NPC18661
Remote Similarity	0.6343	NPC63210
Remote Similarity	0.6343	NPC243673
Remote Similarity	0.6343	NPC263709
Remote Similarity	0.6343	NPC148468
Remote Similarity	0.6343	NPC310403
Remote Similarity	0.6343	NPC97380
Remote Similarity	0.634	NPC470279
Remote Similarity	0.6335	NPC34717
Remote Similarity	0.6335	NPC473962
Remote Similarity	0.6331	NPC264589
Remote Similarity	0.6329	NPC477363
Remote Similarity	0.6329	NPC477366
Remote Similarity	0.6325	NPC301760
Remote Similarity	0.6322	NPC469536
Remote Similarity	0.6322	NPC93343
Remote Similarity	0.6316	NPC473329
Remote Similarity	0.6316	NPC470274
Remote Similarity	0.6313	NPC469462
Remote Similarity	0.6312	NPC37968
Remote Similarity	0.6306	NPC477362
Remote Similarity	0.6306	NPC328107
Remote Similarity	0.6303	NPC470631
Remote Similarity	0.6303	NPC473781
Remote Similarity	0.6303	NPC35390
Remote Similarity	0.6301	NPC244933
Remote Similarity	0.6301	NPC85560
Remote Similarity	0.6298	NPC477976
Remote Similarity	0.6293	NPC223590
Remote Similarity	0.6289	NPC89923
Remote Similarity	0.6289	NPC105114
Remote Similarity	0.6289	NPC71933
Remote Similarity	0.6289	NPC477357
Remote Similarity	0.6289	NPC477365
Remote Similarity	0.6289	NPC152850
Remote Similarity	0.6289	NPC239990
Remote Similarity	0.6282	NPC39818
Remote Similarity	0.6281	NPC470280
Remote Similarity	0.6279	NPC314223

Drug Structure

NPD7606 OpenBabel08211712022D 37 41 0 0 1 0 0 0 0 0999 V2000 2.5104 -0.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8501 -0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8329 0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8329 -0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 -2.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 3.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8711 -0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8711 0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 2.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2497 1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2496 3.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 -1.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7817 -0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 2.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3615 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 2.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 1.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5502 0.4908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8500 1.4717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 0.4908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3425 0.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 3.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 -1.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 -2.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -0.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 30 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 36 1 0 0 0 0 6 9 1 0 0 0 0 6 20 2 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 31 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 26 1 0 0 0 0 17 30 1 0 0 0 0 18 28 1 0 0 0 0 18 36 1 0 0 0 0 19 33 2 0 0 0 0 19 37 1 0 0 0 0 21 24 1 0 0 0 0 22 32 1 0 0 0 0 23 34 2 0 0 0 0 24 29 2 0 0 0 0 25 12 1 1 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 20 1 6 0 0 0 26 29 1 0 0 0 0 27 30 1 6 0 0 0 28 35 2 0 0 0 0 30 31 1 1 0 0 0 31 28 1 6 0 0 0 31 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002514
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9806190
ChEBI
CAS Number

Drug Properties

Molecular Weight	505.28
ALogP	0.6329
MLogP	4.21
XLogP	3.914
HDA	6
HBD	0
Rotatable Bonds	12
TPSA	72.91
RO5 Violation	0