NPASS drugs

Drug Information

Drug ID:	NPD5400
Drug Name:	Perampanel
Molecular Formula:	C23H15N3O
Canonical SMILES:	N#Cc1ccccc1c1cc(cn(c1=O)c1ccccc1)c1ccccn1
Standard InCHI:	InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H
Standard InCHIKey:	PRMWGUBFXWROHD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5400

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	465
0.1-0.2	3544
0.2-0.3	10998
0.3-0.4	11422
0.4-0.5	1943
0.5-0.6	1528
0.6-0.7	856
0.7-0.8	132
0.8-0.85	2
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	0.8037	NPC293487
Intermediate Similarity	0.8	NPC478182
Intermediate Similarity	0.7904	NPC478183
Intermediate Similarity	0.7895	NPC237188
Intermediate Similarity	0.7871	NPC65408
Intermediate Similarity	0.7831	NPC478185
Intermediate Similarity	0.7818	NPC80681
Intermediate Similarity	0.7798	NPC56233
Intermediate Similarity	0.7784	NPC265100
Intermediate Similarity	0.7784	NPC478184

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Drug Structure

NPD5400 OpenBabel08211708292D 27 30 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 -0.0000 -4.0000 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 1.5000 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 0.8660 -2.5000 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 -0.0000 -3.0000 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 0.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 17 2 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 22 2 0 0 0 0 13 25 2 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 17 1 0 0 0 0 15 24 3 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000788
DrugBank	DB08883
ChEMBL	CHEMBL1214124
IUPHAR/BPS	7050
PharmaGKB
KEGG Drug	D08964
PubChem CID	9924495
ChEBI	71013
CAS Number	380917-97-5

Drug Properties

Molecular Weight	349.12
ALogP	-0.5767
MLogP	3.55
XLogP	6.133
HDA	4
HBD	0
Rotatable Bonds	3
TPSA	56.99
RO5 Violation	1