NPASS drugs

Drug Information

Drug ID:	NPD5365
Drug Name:	SQ109
Molecular Formula:	C22H38N2
Canonical SMILES:	C/C(=CCNCCNC1C2CC3CC1CC(C2)C3)/CCC=C(C)C
Standard InCHI:	InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+
Standard InCHIKey:	JFIBVDBTCDTBRH-REZTVBANSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD5365

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	163
0.1-0.2	2106
0.2-0.3	17715
0.3-0.4	9492
0.4-0.5	1168
0.5-0.6	185
0.6-0.7	47
0.7-0.8	13
0.8-0.85	1
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	0.8052	NPC211322
Intermediate Similarity	0.775	NPC472312
Intermediate Similarity	0.7722	NPC12035
Intermediate Similarity	0.7625	NPC329782
Intermediate Similarity	0.7625	NPC118329
Intermediate Similarity	0.7625	NPC152039
Intermediate Similarity	0.7465	NPC472544
Intermediate Similarity	0.7195	NPC474122
Intermediate Similarity	0.7143	NPC21773
Intermediate Similarity	0.7143	NPC265789

Showing 1 to 10 of 107 entries

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Drug Structure

NPD5365 OpenBabel08211706322D 26 28 0 0 1 0 0 0 0 0999 V2000 2.6045 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 1.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 3.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 2.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 2.5298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7992 1.1563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5063 3.3959 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5063 1.6638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0063 2.5298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6045 1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 -0.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 2.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 -1.5037 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 5 1 0 0 0 0 4 6 1 0 0 0 0 5 16 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003852
DrugBank	DB05186
ChEMBL	CHEMBL561057
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5274428
ChEBI
CAS Number	502487-67-4

Drug Properties

Molecular Weight	330.30
ALogP	1.0196
MLogP	3.66
XLogP	5.219
HDA	2
HBD	2
Rotatable Bonds	12
TPSA	24.06
RO5 Violation	1