General Information of Drug (ID: DMAJ6BW)

Drug Name
RO-145975
Synonyms
RO-145975; AC1LDOU9; CHEMBL269705; GXXNSEYTZVNYNW-UHFFFAOYSA-N; Ro-14-5975; Imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylic acid, 7-chloro-9-oxo-11,12,13,13a-tetrahydro, ethyl ester; Ethyl 7-chloro-9-oxo-11,12,13,13a-tetrahydro-9H-imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylate #
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) 345.8
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H16ClN3O3
IUPAC Name
ethyl 15-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
Canonical SMILES
CCOC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)Cl
InChI
InChI=1S/C17H16ClN3O3/c1-2-24-17(23)14-15-13-4-3-7-20(13)16(22)11-8-10(18)5-6-12(11)21(15)9-19-14/h5-6,8-9,13H,2-4,7H2,1H3
InChIKey
GXXNSEYTZVNYNW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
623268
TTD ID
D0Q8UV

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]
GABA(A) receptor beta-2 (GABRB2) TTZA1NY GBRB2_HUMAN Inhibitor [1]
GABA(A) receptor gamma-2 (GABRG2) TT06RH5 GBRG2_HUMAN Inhibitor [1]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and evaluation of imidazo[1,5-a][1,4]benzodiazepine esters with high affinities and selectivities at "diazepam-insensitive" benzodiazepin... J Med Chem. 1993 Apr 16;36(8):1001-6.