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

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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

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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