Details of the Drug

General Information of Drug (ID: DMOTICP)

Drug Name

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

Synonyms

isoquinoline antagonist, 5m; CHEMBL230772; BDBM20395

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)

305.4

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H19N3O
IUPAC Name: 1-isoquinolin-5-yl-3-(1-phenylpropyl)urea
Canonical SMILES: CCC(C1=CC=CC=C1)NC(=O)NC2=CC=CC3=C2C=CN=C3
InChI: InChI=1S/C19H19N3O/c1-2-17(14-7-4-3-5-8-14)21-19(23)22-18-10-6-9-15-13-20-12-11-16(15)18/h3-13,17H,2H2,1H3,(H2,21,22,23)
InChIKey: MDUZRJXYUICAEF-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.