NPASS drugs

Drug Information

Drug ID:	NPD5832
Drug Name:	Xaliproden
Molecular Formula:	C24H22F3N
Canonical SMILES:	FC(c1cccc(c1)C1=CCN(CC1)CCc1ccc2c(c1)cccc2)(F)F
Standard InCHI:	InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2
Standard InCHIKey:	WJJYZXPHLSLMGE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5832

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	438
0.1-0.2	2278
0.2-0.3	8715
0.3-0.4	13410
0.4-0.5	5143
0.5-0.6	783
0.6-0.7	95
0.7-0.8	27
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	0.8137	NPC239854
Intermediate Similarity	0.7778	NPC470926
Intermediate Similarity	0.7553	NPC315216
Intermediate Similarity	0.7551	NPC60408
Intermediate Similarity	0.7527	NPC245896
Intermediate Similarity	0.7527	NPC66270
Intermediate Similarity	0.7473	NPC96835
Intermediate Similarity	0.7473	NPC258492
Intermediate Similarity	0.7391	NPC307195
Intermediate Similarity	0.7379	NPC329430

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Drug Structure

NPD5832 OpenBabel08211708292D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 19 2 0 0 0 0 5 21 2 0 0 0 0 6 22 1 0 0 0 0 7 23 2 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 20 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 28 1 0 0 0 0 14 28 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000663
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	128919
ChEBI
CAS Number

Drug Properties

Molecular Weight	381.17
ALogP	1.9295
MLogP	3.66
XLogP	9.886
HDA	1
HBD	0
Rotatable Bonds	8
TPSA	3.24
RO5 Violation	1