NPASS drugs

Drug Information

Drug ID:	NPD5592
Drug Name:
Molecular Formula:	C23H27FN4O2
Canonical SMILES:	CCN(CCN1CCc2c(C1=O)c(C)c([nH]2)/C=C/1C(=Nc2c1cc(F)cc2)O)CC
Standard InCHI:	InChI=1S/C23H27FN4O2/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29)/b17-13-
Standard InCHIKey:	GKEYKDOLBLYGRB-LGMDPLHJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5592

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	270
0.1-0.2	2155
0.2-0.3	9938
0.3-0.4	12739
0.4-0.5	2497
0.5-0.6	1683
0.6-0.7	1396
0.7-0.8	209
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	0.8488	NPC476118
Intermediate Similarity	0.8073	NPC471944
Intermediate Similarity	0.8	NPC133003
Intermediate Similarity	0.7766	NPC141612
Intermediate Similarity	0.7766	NPC17273
Intermediate Similarity	0.7766	NPC135601
Intermediate Similarity	0.7734	NPC322064
Intermediate Similarity	0.7732	NPC131887
Intermediate Similarity	0.7701	NPC470205
Intermediate Similarity	0.7688	NPC91179

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Drug Structure

NPD5592 OpenBabel08211708292D 32 35 0 0 0 0 0 0 0 0999 V2000 -3.2690 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 1.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 -3.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 -2.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -1.2872 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 -1.1590 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 -1.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 -2.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 -1.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 -0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 -1.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 -0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -3.3224 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 -0.7226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3519 -1.1533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 1.5962 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 6.4452 0.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 -1.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4452 0.6263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 14 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 22 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 22 26 2 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 23 30 2 0 0 0 0 25 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012102
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16662431
ChEBI
CAS Number

Drug Properties

Molecular Weight	410.21
ALogP	0.7225
MLogP	3.22
XLogP	3.42
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	71.93
RO5 Violation	0