Details of the Drug

General Information of Drug (ID: DMXO49B)

Drug Name

CE-326597

Synonyms

CE-326597; UNII-1FGZ6L9SF2; 1FGZ6L9SF2; CHEMBL1269258; CE 326597; CE-326,597; GTPL9055; BDBM50329179; DB12694; compound 4a [PMID: 20851601]; 6H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine-6-acetamide, 4,5-dihydro-4-(1H-indol-3-ylmethyl)-N-(1-methylethyl)-5-oxo-1-phenyl-N-(phenylmethyl)-, (-)-; 6H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine-6-acetamide, 4,5-dihydro-4-(1H-indol-3-ylmethyl)-N-(1-methylethyl)-5-oxo-1-phenyl-N-(phenylmethyl)-, (S)-; J3.552.307C

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

594.7

Logarithm of the Partition Coefficient (xlogp)

5.8

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C37H34N6O2
IUPAC Name: N-benzyl-2-[(4S)-4-(1H-indol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide
Canonical SMILES: CC(C)N(CC1=CC=CC=C1)C(=O)CN2C3=CC=CC=C3N4C(=NN=C4C5=CC=CC=C5)[C@@H](C2=O)CC6=CNC7=CC=CC=C76
InChI: InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N

Cross-matching ID

PubChem CID: 52949124
CAS Number: 870615-40-0
UNII: 1FGZ6L9SF2
DrugBank ID: DB12694
TTD ID: D0W9ZY

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	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Obesity

ICD Disease Classification

5B81

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00542009) A Trial In Diabetic Patients To Assess Effect Of CE-326,597 On Glucose Control And Body Weight. U.S. National Institutes of Health.
2	Obesity Pharmacotherapy: Current Perspectives and Future Directions. Curr Cardiol Rev. 2013 February; 9(1): 33-54.