Details of the Drug

General Information of Drug (ID: DMECV6L)

Drug Name

A-425619

Synonyms

AC1OYT5J; T5512318; LS-192912; 1-isoquinolin-5-yl-3-(4-trifluoromethyl-benzyl)-urea; 1-isoquinolin-5-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Preclinical	[1]
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Therapeutic Class

Analgesics

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

345.3

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H14F3N3O
IUPAC Name: 1-isoquinolin-5-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
Canonical SMILES: C1=CC2=C(C=CN=C2)C(=C1)NC(=O)NCC3=CC=C(C=C3)C(F)(F)F
InChI: InChI=1S/C18H14F3N3O/c19-18(20,21)14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
InChIKey: SJGVXVZUSQLLJB-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transient receptor potential cation channel V1 (TRPV1)	TTMI6F5	TRPV1_HUMAN	Blocker	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4117).
2	Analgesic potential of TRPV1 antagonists. Biochem Pharmacol. 2009 Aug 1;78(3):211-6.