Details of the Drug

General Information of Drug (ID: DMWVBGD)

Drug Name

CR-2093

Synonyms

CR-2093; CR 2093; 136374-73-7; AC1L303W; 4-(3-Chlorobenzamido)-5-(3,3-dimethylbutylamino)-5-oxopentanoic acid; (R)-4-(3-Chlorobenzoylamino)-5-oxo-5-(3,3-dimethylbutylamino)valeric acid; (4R)-4-[(3-chlorobenzoyl)amino]-5-(3,3-dimethylbutylamino)-5-oxopentanoic acid; Pentanoic acid, 4-((3-chlorobenzoyl)amino)-5-((3,3-dimethylbutyl)amino)-5-oxo-, (R)-

Indication

Disease Entry	ICD 11	Status	REF
Intestine cancer	2C0Z	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

368.9

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H25ClN2O4
IUPAC Name: (4R)-4-[(3-chlorobenzoyl)amino]-5-(3,3-dimethylbutylamino)-5-oxopentanoic acid
Canonical SMILES: CC(C)(C)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC(=CC=C1)Cl
InChI: InChI=1S/C18H25ClN2O4/c1-18(2,3)9-10-20-17(25)14(7-8-15(22)23)21-16(24)12-5-4-6-13(19)11-12/h4-6,11,14H,7-10H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)/t14-/m1/s1
InChIKey: VUYSXYHJEIPUTG-CQSZACIVSA-N

Cross-matching ID

PubChem CID: 131954
CAS Number: 136374-73-7
TTD ID: D07YHY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gastrin/cholecystokinin type B receptor (CCKBR)	TTVFO0U	GASR_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Intestine cancer

ICD Disease Classification

2C0Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Gastrin/cholecystokinin type B receptor (CCKBR)	DTT	CCKBR	6.53E-01	1.00E-03	4.05E-03

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001442)
2	Inhibitory effects of the gastrin receptor antagonist CR2093 on basal, gastrin-stimulated and growth factor-stimulated growth of the rat pancreatic cell line AR42J. Anticancer Drugs. 1994 Oct;5(5):591-7.