NPASS drugs

Drug Information

Drug ID:	NPD5616
Drug Name:
Molecular Formula:	C23H27NO2
Canonical SMILES:	COc1cccc2c1CCC[C@H]2CN(CCc1ccc2c(c1)occ2)C
Standard InCHI:	InChI=1S/C23H27NO2/c1-24(13-11-17-9-10-18-12-14-26-23(18)15-17)16-19-5-3-7-21-20(19)6-4-8-22(21)25-2/h4,6,8-10,12,14-15,19H,3,5,7,11,13,16H2,1-2H3/t19-/m0/s1
Standard InCHIKey:	MHPMXTGKTXJIDI-IBGZPJMESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5616

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	189
0.1-0.2	1137
0.2-0.3	2592
0.3-0.4	7910
0.4-0.5	4665
0.5-0.6	6946
0.6-0.7	7000
0.7-0.8	443
0.8-0.85	8
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	0.8323	NPC290038
Intermediate Similarity	0.8313	NPC476443
Intermediate Similarity	0.8313	NPC133817
Intermediate Similarity	0.8289	NPC233707
Intermediate Similarity	0.8267	NPC324117
Intermediate Similarity	0.8267	NPC209858
Intermediate Similarity	0.8113	NPC95526
Intermediate Similarity	0.8063	NPC472298
Intermediate Similarity	0.7975	NPC93241
Intermediate Similarity	0.7975	NPC27798

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Drug Structure

NPD5616 OpenBabel08211708292D 26 29 0 0 1 0 0 0 0 0999 V2000 -3.6720 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7342 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2701 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2701 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0021 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 2.4781 0.0000 C 0 0 0 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 -1.0739 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 2.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2701 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0021 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 2.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8682 2.9781 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 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 2 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 24 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 18 23 2 0 0 0 0 19 16 1 1 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004664
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9928332
ChEBI
CAS Number

Drug Properties

Molecular Weight	349.20
ALogP	-0.0877
MLogP	3.66
XLogP	5.584
HDA	1
HBD	0
Rotatable Bonds	8
TPSA	25.61
RO5 Violation	1