Details of the Drug

General Information of Drug (ID: DM78B4A)

• Drug Name: RO-054520
• Synonyms: CHEMBL13095; 844-11-1; 5-(2-Fluorophenyl)-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one; RO-054520; AC1L4W0W; SCHEMBL11858895; CTK5F2279; DTXSID00233371; ZINC3650317; BDBM50019250; AKOS030555310; Ro-05-4520; 5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one; 1-Methyl-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2(3H)-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 268.28
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C16H13FN2O
  IUPAC Name: 5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
  Canonical SMILES: CN1C(=O)CN=C(C2=CC=CC=C21)C3=CC=CC=C3F
  InChI: InChI=1S/C16H13FN2O/c1-19-14-9-5-3-7-12(14)16(18-10-15(19)20)11-6-2-4-8-13(11)17/h2-9H,10H2,1H3
  InChIKey: YVTVBCWQHDDTGB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 193319
  CAS Number: 844-11-1
  TTD ID: D06DTT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA(A) receptor alpha-1 (GABRA1)	TT1MPAY	GBRA1_HUMAN	Inhibitor	[1]
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[1]

References

• [1] Methods for drug discovery: development of potent, selective, orally effective cholecystokinin antagonists. J Med Chem. 1988 Dec;31(12):2235-46.