NPASS drugs

Drug Information

Drug ID:	NPD7084
Drug Name:	Asoprisnil
Molecular Formula:	C28H35NO4
Canonical SMILES:	COC[C@]1(OC)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)/C=N/O)C1=C3CCC(=O)C=C3CC[C@@H]21
Standard InCHI:	InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1
Standard InCHIKey:	GJMNAFGEUJBOCE-MEQIQULJSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7084

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	95
0.1-0.2	838
0.2-0.3	1414
0.3-0.4	3997
0.4-0.5	16208
0.5-0.6	7509
0.6-0.7	817
0.7-0.8	12
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	0.7328	NPC9274
Intermediate Similarity	0.7231	NPC470253
Intermediate Similarity	0.7172	NPC153007
Intermediate Similarity	0.7101	NPC325740
Intermediate Similarity	0.7037	NPC472697
Intermediate Similarity	0.7037	NPC472698
Intermediate Similarity	0.7031	NPC244933
Intermediate Similarity	0.7031	NPC85560
Intermediate Similarity	0.7021	NPC116057
Intermediate Similarity	0.7021	NPC472413
Intermediate Similarity	0.7	NPC294050
Intermediate Similarity	0.7	NPC328997
Remote Similarity	0.6978	NPC473938
Remote Similarity	0.6963	NPC61651
Remote Similarity	0.6953	NPC471186
Remote Similarity	0.695	NPC146239
Remote Similarity	0.695	NPC470648
Remote Similarity	0.6947	NPC265513
Remote Similarity	0.694	NPC260886
Remote Similarity	0.6923	NPC183722
Remote Similarity	0.6923	NPC475138
Remote Similarity	0.6905	NPC264728
Remote Similarity	0.6901	NPC472678
Remote Similarity	0.6901	NPC316553
Remote Similarity	0.6897	NPC159811
Remote Similarity	0.6894	NPC218855
Remote Similarity	0.6879	NPC470649
Remote Similarity	0.6879	NPC478107
Remote Similarity	0.6861	NPC202015
Remote Similarity	0.6849	NPC471911
Remote Similarity	0.6849	NPC4242
Remote Similarity	0.6846	NPC470007
Remote Similarity	0.6846	NPC112903
Remote Similarity	0.6842	NPC469547
Remote Similarity	0.6842	NPC206414
Remote Similarity	0.6842	NPC242957
Remote Similarity	0.6842	NPC287055
Remote Similarity	0.6842	NPC306977
Remote Similarity	0.6838	NPC268930
Remote Similarity	0.6825	NPC221825
Remote Similarity	0.6825	NPC7435
Remote Similarity	0.6815	NPC93343
Remote Similarity	0.6806	NPC49272
Remote Similarity	0.6803	NPC208725
Remote Similarity	0.68	NPC226041
Remote Similarity	0.6797	NPC247976
Remote Similarity	0.6791	NPC294458
Remote Similarity	0.6791	NPC130591
Remote Similarity	0.6791	NPC234637
Remote Similarity	0.6786	NPC472415
Remote Similarity	0.6776	NPC328824
Remote Similarity	0.6772	NPC225079
Remote Similarity	0.6769	NPC472699
Remote Similarity	0.6769	NPC185763
Remote Similarity	0.6769	NPC100767
Remote Similarity	0.6769	NPC472700
Remote Similarity	0.6769	NPC83409
Remote Similarity	0.6767	NPC280789
Remote Similarity	0.6763	NPC476234
Remote Similarity	0.6755	NPC63737
Remote Similarity	0.675	NPC476750
Remote Similarity	0.6746	NPC120393
Remote Similarity	0.6741	NPC217111
Remote Similarity	0.6741	NPC215419
Remote Similarity	0.6738	NPC469742
Remote Similarity	0.6738	NPC328107
Remote Similarity	0.6735	NPC203486
Remote Similarity	0.6733	NPC473440
Remote Similarity	0.6718	NPC472696
Remote Similarity	0.6718	NPC472683
Remote Similarity	0.6718	NPC472695
Remote Similarity	0.6718	NPC472701
Remote Similarity	0.6716	NPC471481
Remote Similarity	0.6715	NPC222968
Remote Similarity	0.6715	NPC80605
Remote Similarity	0.6715	NPC323440
Remote Similarity	0.6713	NPC190849
Remote Similarity	0.6713	NPC171007
Remote Similarity	0.671	NPC470274
Remote Similarity	0.6691	NPC472680
Remote Similarity	0.6691	NPC472679
Remote Similarity	0.6691	NPC470585
Remote Similarity	0.6689	NPC471862
Remote Similarity	0.6688	NPC476757
Remote Similarity	0.6667	NPC326664
Remote Similarity	0.6667	NPC469892
Remote Similarity	0.6667	NPC475578
Remote Similarity	0.6667	NPC239185
Remote Similarity	0.6667	NPC144257
Remote Similarity	0.6667	NPC469890
Remote Similarity	0.6667	NPC470252
Remote Similarity	0.6667	NPC469891
Remote Similarity	0.6646	NPC476749
Remote Similarity	0.6645	NPC471856
Remote Similarity	0.6644	NPC246913
Remote Similarity	0.6644	NPC471334
Remote Similarity	0.6642	NPC471188
Remote Similarity	0.6642	NPC469843
Remote Similarity	0.6642	NPC471189
Remote Similarity	0.6642	NPC212891
Remote Similarity	0.6641	NPC128248
Remote Similarity	0.6641	NPC476993
Remote Similarity	0.6641	NPC94751
Remote Similarity	0.6641	NPC136810
Remote Similarity	0.6641	NPC133809
Remote Similarity	0.6641	NPC142326
Remote Similarity	0.6621	NPC225103
Remote Similarity	0.662	NPC472681
Remote Similarity	0.6614	NPC134882
Remote Similarity	0.6614	NPC75724
Remote Similarity	0.6614	NPC145052
Remote Similarity	0.6603	NPC472938
Remote Similarity	0.6603	NPC472936
Remote Similarity	0.6603	NPC472937
Remote Similarity	0.6599	NPC209851
Remote Similarity	0.6599	NPC475493
Remote Similarity	0.6594	NPC152812
Remote Similarity	0.6594	NPC45794
Remote Similarity	0.6593	NPC477475
Remote Similarity	0.6593	NPC143768
Remote Similarity	0.6593	NPC477476
Remote Similarity	0.6593	NPC93287
Remote Similarity	0.6591	NPC21929
Remote Similarity	0.6587	NPC469893
Remote Similarity	0.6575	NPC472388
Remote Similarity	0.6575	NPC473443
Remote Similarity	0.6573	NPC472694
Remote Similarity	0.6573	NPC472693
Remote Similarity	0.6573	NPC472414
Remote Similarity	0.6571	NPC476225
Remote Similarity	0.6571	NPC77000
Remote Similarity	0.6571	NPC238861
Remote Similarity	0.6564	NPC71205
Remote Similarity	0.6558	NPC44649
Remote Similarity	0.6552	NPC478165
Remote Similarity	0.6552	NPC71271
Remote Similarity	0.6552	NPC478162
Remote Similarity	0.6552	NPC115797
Remote Similarity	0.6552	NPC195224
Remote Similarity	0.6552	NPC51448
Remote Similarity	0.6547	NPC318173
Remote Similarity	0.6541	NPC475282
Remote Similarity	0.6538	NPC475939
Remote Similarity	0.6538	NPC472691
Remote Similarity	0.6538	NPC474866
Remote Similarity	0.6538	NPC471829
Remote Similarity	0.6536	NPC472235
Remote Similarity	0.6536	NPC475135
Remote Similarity	0.6536	NPC473922
Remote Similarity	0.6536	NPC472236
Remote Similarity	0.6535	NPC265220
Remote Similarity	0.6531	NPC472361
Remote Similarity	0.6531	NPC472418
Remote Similarity	0.6531	NPC42423
Remote Similarity	0.6531	NPC72915
Remote Similarity	0.6528	NPC477366
Remote Similarity	0.6528	NPC473082
Remote Similarity	0.6525	NPC472981
Remote Similarity	0.6519	NPC292834
Remote Similarity	0.6515	NPC37914
Remote Similarity	0.6512	NPC109514
Remote Similarity	0.651	NPC153617
Remote Similarity	0.651	NPC329913
Remote Similarity	0.651	NPC126516
Remote Similarity	0.6508	NPC260233
Remote Similarity	0.6504	NPC298115
Remote Similarity	0.6503	NPC51079
Remote Similarity	0.6503	NPC8990
Remote Similarity	0.6503	NPC477362
Remote Similarity	0.6503	NPC85511
Remote Similarity	0.6503	NPC318067
Remote Similarity	0.65	NPC476645
Remote Similarity	0.6496	NPC474095
Remote Similarity	0.6496	NPC221275
Remote Similarity	0.6496	NPC274839
Remote Similarity	0.649	NPC205305
Remote Similarity	0.649	NPC327511
Remote Similarity	0.6489	NPC329282
Remote Similarity	0.6489	NPC56168
Remote Similarity	0.6486	NPC80599
Remote Similarity	0.6483	NPC477365
Remote Similarity	0.6483	NPC477357
Remote Similarity	0.6483	NPC48992
Remote Similarity	0.6483	NPC473423
Remote Similarity	0.6478	NPC472939
Remote Similarity	0.6463	NPC122504
Remote Similarity	0.6463	NPC3450
Remote Similarity	0.6458	NPC477369
Remote Similarity	0.6457	NPC219573
Remote Similarity	0.6457	NPC185208
Remote Similarity	0.6454	NPC133302
Remote Similarity	0.6447	NPC53361
Remote Similarity	0.6447	NPC121268
Remote Similarity	0.6444	NPC95126
Remote Similarity	0.6444	NPC475002
Remote Similarity	0.6443	NPC472437
Remote Similarity	0.6443	NPC132847
Remote Similarity	0.6443	NPC472656
Remote Similarity	0.6438	NPC477370
Remote Similarity	0.6434	NPC54647

Drug Structure

NPD7084 OpenBabel08211711362D 34 38 0 0 1 0 0 0 0 0999 V2000 0.8488 0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 -0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 -0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 -3.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 -1.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 -3.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3331 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 -1.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 -1.9596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5464 -0.4901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8488 -1.4695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5464 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 -0.4901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8229 -0.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 -3.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3331 -1.6969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 1.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8228 -2.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 6 1 0 0 0 0 4 18 2 0 0 0 0 5 7 2 0 0 0 0 5 18 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 28 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 29 2 0 0 0 0 17 32 1 0 0 0 0 20 22 1 0 0 0 0 21 30 2 0 0 0 0 22 26 2 0 0 0 0 23 10 1 1 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 19 1 6 0 0 0 24 26 1 0 0 0 0 25 27 1 6 0 0 0 27 28 1 1 0 0 0 28 17 1 1 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 31 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000705
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9577221
ChEBI
CAS Number

Drug Properties

Molecular Weight	449.26
ALogP	0.7712
MLogP	3.99
XLogP	5.332
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	68.12
RO5 Violation	1