Details of the Drug

General Information of Drug (ID: DMT13ZR)

Drug Name
L-365260
Synonyms
1-(1-Methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea; CHEMBL289498; 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea; L 365260; L365260; AC1L2XQK; [3H]L365260; [3H]L-365,260; GTPL879; GTPL3477; SCHEMBL1650330; KDFQABSFVYLGPM-UHFFFAOYSA-N; BDBM50452555; (R)-L 365260; L000333; 1-Methyl-3-[3-(3-methylphenyl)ureido]-5-phenyl-1H-1,4-benzodiazepin-2(3H)-one
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 398.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C24H22N4O2
IUPAC Name
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
Canonical SMILES
CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C
InChI
InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m0/s1
InChIKey
KDFQABSFVYLGPM-QFIPXVFZSA-N
Cross-matching ID
PubChem CID
5311201
ChEBI ID
CHEMBL9387
CAS Number
118101-09-0
TTD ID
D0Z1RQ
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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 Expression Atlas of This Drug

The Studied Disease Anxiety disorder
ICD Disease Classification 6B00-6B0Z
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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 879).
2 Pharmacological analysis of CCK(2) receptor ligands using COS-7 and SK-N-MC cells, expressing the human CCK(2) receptor. Regul Pept. 2002 Jan 15;103(1):29-37.