Details of the Drug

General Information of Drug (ID: DMUW1GI)

Drug Name

1-(4-Chloro-phenyl)-3-(3-pentyl-oct-2-enyl)-urea

Synonyms

CHEMBL422036; 1-(4-Chloro-phenyl)-3-(3-pentyl-oct-2-enyl)-urea; BDBM50005450

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): 2

Molecular Weight (mw)

350.9

Logarithm of the Partition Coefficient (xlogp)

7.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C20H31ClN2O
IUPAC Name: 1-(4-chlorophenyl)-3-(3-pentyloct-2-enyl)urea
Canonical SMILES: CCCCCC(=CCNC(=O)NC1=CC=C(C=C1)Cl)CCCCC
InChI: InChI=1S/C20H31ClN2O/c1-3-5-7-9-17(10-8-6-4-2)15-16-22-20(24)23-19-13-11-18(21)12-14-19/h11-15H,3-10,16H2,1-2H3,(H2,22,23,24)
InChIKey: CIWRUSYLNXXOOQ-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.