NPASS drugs

Drug Information

Drug ID:	NPD6938
Drug Name:
Molecular Formula:	C27H45NO
Canonical SMILES:	O/N=C1/CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C
Standard InCHI:	InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/b28-21-/t19-,22+,23-,24+,25+,26+,27-/m1/s1
Standard InCHIKey:	QNTASHOAVRSLMD-FCARAQADSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6938

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	93
0.1-0.2	1419
0.2-0.3	15078
0.3-0.4	7981
0.4-0.5	4668
0.5-0.6	1381
0.6-0.7	259
0.7-0.8	11
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	0.7313	NPC123194
Intermediate Similarity	0.7246	NPC469769
Intermediate Similarity	0.7237	NPC21773
Intermediate Similarity	0.7101	NPC475696
Intermediate Similarity	0.7101	NPC474415
Intermediate Similarity	0.7101	NPC474528
Intermediate Similarity	0.7083	NPC474086
Intermediate Similarity	0.7059	NPC166458
Intermediate Similarity	0.7051	NPC476904
Intermediate Similarity	0.7013	NPC265789

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Drug Structure

NPD6938 OpenBabel08211710072D 30 33 0 0 1 0 0 0 0 0999 V2000 -4.0022 6.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 5.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 3.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 2.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 4.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 3.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 -0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 1.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 5.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 2.9274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3839 1.9517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5376 0.4876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8460 0.4881 0.0000 C 0 0 1 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 -2.5379 1.4636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5363 -1.4640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 -2.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 -3.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 3 1 1 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 21 28 2 0 0 0 0 22 10 1 1 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 6 0 0 0 24 27 1 6 0 0 0 25 26 1 6 0 0 0 26 4 1 6 0 0 0 27 5 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001025
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	21763506
ChEBI
CAS Number

Drug Properties

Molecular Weight	399.35
ALogP	2.2529
MLogP	4.21
XLogP	10.754
HDA	0
HBD	1
Rotatable Bonds	11
TPSA	32.59
RO5 Violation	1