Details of the Drug

General Information of Drug (ID: DM3YI5G)

Drug Name

1-(4-Chloro-phenyl)-3-(3,3-diphenyl-allyl)-urea

Synonyms

CHEMBL9308; 1-(4-Chloro-phenyl)-3-(3,3-diphenyl-allyl)-urea; BDBM50005456

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): 1

Molecular Weight (mw)

362.8

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C22H19ClN2O
IUPAC Name: 1-(4-chlorophenyl)-3-(3,3-diphenylprop-2-enyl)urea
Canonical SMILES: C1=CC=C(C=C1)C(=CCNC(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3
InChI: InChI=1S/C22H19ClN2O/c23-19-11-13-20(14-12-19)25-22(26)24-16-15-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,16H2,(H2,24,25,26)
InChIKey: BVFBYUIDPPDGCS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cholecystokinin receptor type A (CCKAR)	DTT	CCKAR	9.99E-01	-0.03	-0.2

Molecular Expression Atlas (MEA)

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References

1	Hybrid cholecystokinin-A antagonists based on molecular modeling of lorglumide and L-364,718. J Med Chem. 1992 Mar 20;35(6):1042-9.