NPASS drugs

Drug Information

Drug ID:	NPD5349
Drug Name:
Molecular Formula:	C22H35NO2
Canonical SMILES:	C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](/C=C/[C@H]1CCC[C@@H](N1C)C)[C@H]1CCCC[C@@H]1C2
Standard InCHI:	InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
Standard InCHIKey:	FMPNFDSPHNUFOS-LPJDIUFZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5349

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	52
0.1-0.2	348
0.2-0.3	1817
0.3-0.4	13311
0.4-0.5	7779
0.5-0.6	6436
0.6-0.7	1122
0.7-0.8	22
0.8-0.85	3
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	0.8269	NPC63511
Intermediate Similarity	0.8058	NPC233256
Intermediate Similarity	0.8058	NPC195841
Intermediate Similarity	0.7788	NPC119329
Intermediate Similarity	0.7745	NPC128698
Intermediate Similarity	0.7745	NPC239768
Intermediate Similarity	0.7547	NPC86906
Intermediate Similarity	0.729	NPC475239
Intermediate Similarity	0.7217	NPC35037
Intermediate Similarity	0.7207	NPC79238

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Drug Structure

NPD5349 OpenBabel08211706322D 25 28 0 0 1 0 0 0 0 0999 V2000 -3.1277 5.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 4.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0685 2.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2617 3.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2024 3.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3364 2.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3364 1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 4.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -0.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 14 1 0 0 0 0 9 17 1 0 0 0 0 11 12 2 0 0 0 0 13 16 1 0 0 0 0 14 1 1 6 0 0 0 14 23 1 0 0 0 0 15 2 1 1 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 16 8 1 6 0 0 0 16 18 1 0 0 0 0 17 11 1 1 0 0 0 17 23 1 0 0 0 0 18 10 1 1 0 0 0 18 19 1 0 0 0 0 19 12 1 6 0 0 0 19 21 1 0 0 0 0 20 13 1 6 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004995
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6436265
ChEBI
CAS Number

Drug Properties

Molecular Weight	345.27
ALogP	-1.5201
MLogP	3.55
XLogP	5.431
HDA	3
HBD	0
Rotatable Bonds	5
TPSA	29.54
RO5 Violation	1