Details of the Drug

General Information of Drug (ID: DMHWITR)

Drug Name

1-(isoquinolin-5-yl)-3-(4-morpholinobenzyl)urea

Synonyms

Isoquinoline Analogue, 35; CHEMBL231105; SCHEMBL4023640; BDBM20341; LAJBRLBYOVKUOY-UHFFFAOYSA-N; N-5-isoquinolinyl-N'-[4-(4-morpholinyl)benzyl]urea; N-isoquinolin-5-yl-N'-[(4-morpholin-4-ylphenyl)methyl]urea

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)

362.4

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H22N4O2
IUPAC Name: 1-isoquinolin-5-yl-3-[(4-morpholin-4-ylphenyl)methyl]urea
Canonical SMILES: C1COCCN1C2=CC=C(C=C2)CNC(=O)NC3=CC=CC4=C3C=CN=C4
InChI: InChI=1S/C21H22N4O2/c26-21(24-20-3-1-2-17-15-22-9-8-19(17)20)23-14-16-4-6-18(7-5-16)25-10-12-27-13-11-25/h1-9,15H,10-14H2,(H2,23,24,26)
InChIKey: LAJBRLBYOVKUOY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10248092
TTD ID: D0J3VX

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	In vitro structure-activity relationship and in vivo characterization of 1-(aryl)-3-(4-(amino)benzyl)urea transient receptor potential vanilloid 1 ... J Med Chem. 2007 Jul 26;50(15):3651-60.