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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL13095
CAS Number
844-11-1
TTD ID
D06DTT
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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]
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References

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