NPASS drugs

Drug Information

Drug ID:	NPD4137
Drug Name:	Atamestane
Molecular Formula:	C20H26O2
Canonical SMILES:	O=C1C=C(C)[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
Standard InCHI:	InChI=1S/C20H26O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10-11,15-17H,4-9H2,1-3H3/t15-,16-,17-,19-,20-/m0/s1
Standard InCHIKey:	PEPMWUSGRKINHX-TXTPUJOMSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4137

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	97
0.1-0.2	1170
0.2-0.3	5962
0.3-0.4	11464
0.4-0.5	5277
0.5-0.6	4226
0.6-0.7	2036
0.7-0.8	509
0.8-0.85	85
0.85-0.9	40
0.9-0.95	12
0.95-1	12

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
High Similarity	1.0	NPC139397
High Similarity	0.9846	NPC2634
High Similarity	0.9846	NPC260040
High Similarity	0.9846	NPC307176
High Similarity	0.9846	NPC265782
High Similarity	0.9846	NPC251929
High Similarity	0.9697	NPC54123
High Similarity	0.9552	NPC474228
High Similarity	0.9552	NPC303613
High Similarity	0.9545	NPC159577
High Similarity	0.9545	NPC35734
High Similarity	0.9545	NPC282593
High Similarity	0.9403	NPC115023
High Similarity	0.9265	NPC251705
High Similarity	0.9242	NPC20610
High Similarity	0.9231	NPC323005
High Similarity	0.9143	NPC69408
High Similarity	0.913	NPC309852
High Similarity	0.913	NPC255021
High Similarity	0.9118	NPC305501
High Similarity	0.9118	NPC234707
High Similarity	0.9104	NPC182815
High Similarity	0.9	NPC473171
High Similarity	0.9	NPC293803
High Similarity	0.8986	NPC470045
High Similarity	0.8986	NPC470044
High Similarity	0.8955	NPC188292
High Similarity	0.8955	NPC260474
High Similarity	0.8923	NPC469662
High Similarity	0.8923	NPC212210
High Similarity	0.8857	NPC474796
High Similarity	0.8857	NPC474797
High Similarity	0.8857	NPC329866
High Similarity	0.8841	NPC190035
High Similarity	0.8841	NPC470078
High Similarity	0.8769	NPC197238
High Similarity	0.8769	NPC202118
High Similarity	0.875	NPC127582
High Similarity	0.8732	NPC255650
High Similarity	0.8696	NPC477856
High Similarity	0.8696	NPC214770
High Similarity	0.8696	NPC40574
High Similarity	0.8676	NPC310992
High Similarity	0.8676	NPC87141
High Similarity	0.8657	NPC92327
High Similarity	0.8649	NPC474509
High Similarity	0.8636	NPC285371
High Similarity	0.8636	NPC475124
High Similarity	0.8615	NPC213152
High Similarity	0.8611	NPC469796
High Similarity	0.8611	NPC469793
High Similarity	0.8594	NPC276764
High Similarity	0.8594	NPC259261
High Similarity	0.8594	NPC472304
High Similarity	0.8571	NPC223187
High Similarity	0.8571	NPC5701
High Similarity	0.8571	NPC181204
High Similarity	0.8551	NPC256846
High Similarity	0.8551	NPC286814
High Similarity	0.8529	NPC176107
High Similarity	0.8529	NPC475523
High Similarity	0.8514	NPC90965
High Similarity	0.8514	NPC170793
High Similarity	0.8507	NPC251118
Intermediate Similarity	0.8485	NPC165695
Intermediate Similarity	0.8438	NPC266295
Intermediate Similarity	0.8438	NPC94991
Intermediate Similarity	0.8438	NPC56905
Intermediate Similarity	0.8438	NPC27610
Intermediate Similarity	0.8421	NPC193347
Intermediate Similarity	0.8421	NPC472239
Intermediate Similarity	0.8421	NPC320514
Intermediate Similarity	0.8406	NPC296697
Intermediate Similarity	0.8406	NPC155198
Intermediate Similarity	0.8406	NPC142754
Intermediate Similarity	0.8406	NPC39157
Intermediate Similarity	0.8406	NPC82477
Intermediate Similarity	0.8378	NPC469996
Intermediate Similarity	0.8378	NPC470052
Intermediate Similarity	0.8378	NPC82635
Intermediate Similarity	0.8333	NPC60565
Intermediate Similarity	0.831	NPC225467
Intermediate Similarity	0.8286	NPC477857
Intermediate Similarity	0.8261	NPC220210
Intermediate Similarity	0.8261	NPC20181
Intermediate Similarity	0.8243	NPC472300
Intermediate Similarity	0.8243	NPC91665
Intermediate Similarity	0.8209	NPC472306
Intermediate Similarity	0.8209	NPC32285
Intermediate Similarity	0.8209	NPC288253
Intermediate Similarity	0.8205	NPC214043
Intermediate Similarity	0.8205	NPC227064
Intermediate Similarity	0.8205	NPC237712
Intermediate Similarity	0.8205	NPC85774
Intermediate Similarity	0.8205	NPC329043
Intermediate Similarity	0.8205	NPC58841
Intermediate Similarity	0.8205	NPC144258
Intermediate Similarity	0.8205	NPC321187
Intermediate Similarity	0.8205	NPC161423
Intermediate Similarity	0.8194	NPC56747
Intermediate Similarity	0.8194	NPC109576
Intermediate Similarity	0.8194	NPC474488
Intermediate Similarity	0.8194	NPC180015
Intermediate Similarity	0.8194	NPC130016
Intermediate Similarity	0.8182	NPC3511
Intermediate Similarity	0.8182	NPC25853
Intermediate Similarity	0.8182	NPC142253
Intermediate Similarity	0.8182	NPC472867
Intermediate Similarity	0.8158	NPC472478
Intermediate Similarity	0.8133	NPC115515
Intermediate Similarity	0.8116	NPC39462
Intermediate Similarity	0.8116	NPC96812
Intermediate Similarity	0.8116	NPC189917
Intermediate Similarity	0.8116	NPC107704
Intermediate Similarity	0.8116	NPC168824
Intermediate Similarity	0.8116	NPC43300
Intermediate Similarity	0.8116	NPC176171
Intermediate Similarity	0.8108	NPC1254
Intermediate Similarity	0.8108	NPC474463
Intermediate Similarity	0.8101	NPC323765
Intermediate Similarity	0.8101	NPC469948
Intermediate Similarity	0.8101	NPC29447
Intermediate Similarity	0.8088	NPC6697
Intermediate Similarity	0.8088	NPC473902
Intermediate Similarity	0.8082	NPC219232
Intermediate Similarity	0.8082	NPC128346
Intermediate Similarity	0.8082	NPC211641
Intermediate Similarity	0.8077	NPC41539
Intermediate Similarity	0.8056	NPC133253
Intermediate Similarity	0.8056	NPC474562
Intermediate Similarity	0.8052	NPC477372
Intermediate Similarity	0.8052	NPC147066
Intermediate Similarity	0.8026	NPC215843
Intermediate Similarity	0.8	NPC327115
Intermediate Similarity	0.8	NPC474732
Intermediate Similarity	0.8	NPC474778
Intermediate Similarity	0.8	NPC165711
Intermediate Similarity	0.8	NPC4370
Intermediate Similarity	0.8	NPC31564
Intermediate Similarity	0.8	NPC474733
Intermediate Similarity	0.8	NPC230823
Intermediate Similarity	0.8	NPC267626
Intermediate Similarity	0.8	NPC290350
Intermediate Similarity	0.8	NPC55004
Intermediate Similarity	0.8	NPC49575
Intermediate Similarity	0.8	NPC470557
Intermediate Similarity	0.8	NPC195640
Intermediate Similarity	0.8	NPC115385
Intermediate Similarity	0.8	NPC145879
Intermediate Similarity	0.7975	NPC181743
Intermediate Similarity	0.7975	NPC16287
Intermediate Similarity	0.7975	NPC87552
Intermediate Similarity	0.7975	NPC178025
Intermediate Similarity	0.7975	NPC473246
Intermediate Similarity	0.7973	NPC476346
Intermediate Similarity	0.7973	NPC469803
Intermediate Similarity	0.7973	NPC65650
Intermediate Similarity	0.7949	NPC469806
Intermediate Similarity	0.7949	NPC469805
Intermediate Similarity	0.7949	NPC328351
Intermediate Similarity	0.7949	NPC321289
Intermediate Similarity	0.7949	NPC469799
Intermediate Similarity	0.7949	NPC100297
Intermediate Similarity	0.7949	NPC151519
Intermediate Similarity	0.7949	NPC327969
Intermediate Similarity	0.7949	NPC469804
Intermediate Similarity	0.7922	NPC2482
Intermediate Similarity	0.7922	NPC476809
Intermediate Similarity	0.7922	NPC469797
Intermediate Similarity	0.7922	NPC469798
Intermediate Similarity	0.7917	NPC246722
Intermediate Similarity	0.7917	NPC151045
Intermediate Similarity	0.7901	NPC136948
Intermediate Similarity	0.7901	NPC93778
Intermediate Similarity	0.7901	NPC475740
Intermediate Similarity	0.7901	NPC58063
Intermediate Similarity	0.7895	NPC228911
Intermediate Similarity	0.7895	NPC189485
Intermediate Similarity	0.7879	NPC311852
Intermediate Similarity	0.7879	NPC60772
Intermediate Similarity	0.7879	NPC308108
Intermediate Similarity	0.7879	NPC30215
Intermediate Similarity	0.7879	NPC170799
Intermediate Similarity	0.7875	NPC470574
Intermediate Similarity	0.7875	NPC60350
Intermediate Similarity	0.7875	NPC8571
Intermediate Similarity	0.7875	NPC472931
Intermediate Similarity	0.7875	NPC472940
Intermediate Similarity	0.7875	NPC11711
Intermediate Similarity	0.7867	NPC180886
Intermediate Similarity	0.7848	NPC279639
Intermediate Similarity	0.7848	NPC470047
Intermediate Similarity	0.7848	NPC470015
Intermediate Similarity	0.7848	NPC168188
Intermediate Similarity	0.7848	NPC474790
Intermediate Similarity	0.7848	NPC474976
Intermediate Similarity	0.7848	NPC470046
Intermediate Similarity	0.7848	NPC3856
Intermediate Similarity	0.7838	NPC159497
Intermediate Similarity	0.7838	NPC20025

Drug Structure

NPD4137 OpenBabel08211704332D 22 25 0 0 1 0 0 0 0 0999 V2000 3.3422 0.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 -0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -2.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 -2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 -1.4466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6717 -0.9639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8358 0.4822 0.0000 C 0 0 0 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 2.5075 -1.4461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0443 -2.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 1.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 20 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 5 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 6 0 0 0 17 20 1 6 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 2 1 6 0 0 0 20 3 1 6 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	298.19
ALogP	1.5415
MLogP	3.44
XLogP	3.558
HDA	2
HBD	0
Rotatable Bonds	3
TPSA	34.14
RO5 Violation	0