Details of the Drug

General Information of Drug (ID: DMFG0XS)

Drug Name

CR-2345

Synonyms

CHEMBL558614

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

560

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C26H37Cl3N4O3
IUPAC Name: N-[1-(8-azaspiro[4.5]decan-8-yl)-5-(4-methylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-3,5-dichlorobenzamide;hydrochloride
Canonical SMILES: CN1CCN(CC1)C(=O)CCC(C(=O)N2CCC3(CCCC3)CC2)NC(=O)C4=CC(=CC(=C4)Cl)Cl.Cl
InChI: InChI=1S/C26H36Cl2N4O3.ClH/c1-30-12-14-31(15-13-30)23(33)5-4-22(29-24(34)19-16-20(27)18-21(28)17-19)25(35)32-10-8-26(9-11-32)6-2-3-7-26;/h16-18,22H,2-15H2,1H3,(H,29,34);1H
InChIKey: FXORBQJCRPUVDJ-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	Biological properties of (R)-4-benzamido-5-oxopentanoic basic derivatives as CCK-antagonists, Bioorg. Med. Chem. Lett. 3(5):861-866 (1993).