Details of the Drug

General Information of Drug (ID: DMQSK3H)

Drug Name

1-benzhydryl-3-(isoquinolin-5-yl)urea

Synonyms

isoquinoline antagonist, 5h; SCHEMBL4026073; CHEMBL397897; BDBM20390

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

353.4

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C23H19N3O
IUPAC Name: 1-benzhydryl-3-isoquinolin-5-ylurea
Canonical SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)NC(=O)NC3=CC=CC4=C3C=CN=C4
InChI: InChI=1S/C23H19N3O/c27-23(25-21-13-7-12-19-16-24-15-14-20(19)21)26-22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16,22H,(H2,25,26,27)
InChIKey: ZBZSZXCYOYRLKL-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	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Alpha-methylation at benzylic fragment of N-aryl-N'-benzyl ureas provides TRPV1 antagonists with better pharmacokinetic properties and higher effic... Bioorg Med Chem Lett. 2007 Jul 15;17(14):3894-9.