NPASS drugs

Drug Information

Drug ID:	NPD6934
Drug Name:	turosteride
Molecular Formula:	C27H45N3O3
Canonical SMILES:	CC(N=C(N(C(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)N2C)C(C)C)O)C
Standard InCHI:	InChI=1S/C27H45N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h16-22H,8-15H2,1-7H3,(H,28,33)/t18-,19-,20-,21+,22+,26-,27+/m0/s1
Standard InCHIKey:	WMPQMBUXZHMEFZ-YJPJVVPASA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6934

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	72
0.1-0.2	5302
0.2-0.3	14772
0.3-0.4	8615
0.4-0.5	1899
0.5-0.6	190
0.6-0.7	35
0.7-0.8	5
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7529	NPC120167
Intermediate Similarity	0.7529	NPC473442
Intermediate Similarity	0.7527	NPC34811
Intermediate Similarity	0.7111	NPC25110
Intermediate Similarity	0.7011	NPC245223
Remote Similarity	0.6818	NPC124384
Remote Similarity	0.6792	NPC470592
Remote Similarity	0.6737	NPC90150
Remote Similarity	0.6634	NPC312637
Remote Similarity	0.6571	NPC292819

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Drug Structure

NPD6934 OpenBabel08211710072D 34 37 0 0 1 0 0 0 0 0999 V2000 7.4279 -7.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -7.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 -3.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8178 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -3.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0794 -2.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 -3.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -1.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4989 -6.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 -4.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -1.4658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3869 -1.9544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6934 -1.9549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2340 -3.4201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8463 -0.4886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8460 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 -4.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3666 -5.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -2.9315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8466 -1.4663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2956 -5.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 -4.6983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 0.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 -5.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -6.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -7.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 30 1 0 0 0 0 18 8 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 26 1 6 0 0 0 20 27 1 6 0 0 0 21 24 1 0 0 0 0 21 26 1 6 0 0 0 22 27 1 6 0 0 0 22 29 1 0 0 0 0 23 29 1 0 0 0 0 23 31 2 0 0 0 0 24 30 1 0 0 0 0 24 32 2 0 0 0 0 25 28 2 3 0 0 0 25 30 1 0 0 0 0 25 33 1 0 0 0 0 26 5 1 6 0 0 0 27 6 1 6 0 0 0 33 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011591
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	459.35
ALogP	0.1304
MLogP	3.77
XLogP	5.703
HDA	6
HBD	1
Rotatable Bonds	13
TPSA	73.21
RO5 Violation	1