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]
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
PubChem CID
8068410
ChEBI ID
CHEMBL104028
CAS Number
581809-67-8
TTD ID
D07LRT
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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]
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.