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]
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
ChEBI ID
CHEMBL1269258
CAS Number
870615-40-0
UNII
1FGZ6L9SF2
DrugBank ID
DB12694
TTD ID
D0W9ZY
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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) 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.