Details of the Drug

General Information of Drug (ID: DM8C2Z0)

Drug Name

RO-194603

Synonyms

Ro 19-4603; 99632-94-7; Ro-19-4603; 5,6-DIHYDRO-5-METHYL-6-OXO-4H-IMIDAZO[1,5-A]THIENO[2,3-F][1,4]DIAZEPINE-3-CARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER; Tocris-1995; AC1L2RWP; tert-butyl 5-methyl-6-oxo-5,6-dihydro-4h-imidazo[1,5-a]thieno[2,3-f][1,4]diazepine-3-carboxylate; RO-194603; CHEMBL269366; CHEBI:34952; RO19-4603; ZIGMMUKDYCABPW-UHFFFAOYSA-N; AC1Q5XKN; C13716; SCHEMBL2464268; GTPL4297; ZINC3945; CTK8D8286; DTXSID90244173; MolPort-023-276-300; HMS3268D07; PDSP1_001769; PDSP2_001752; BDBM50034835; AKOS024456899; NCGC00025337-01

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

319.4

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C15H17N3O3S
IUPAC Name: tert-butyl 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylate
Canonical SMILES: CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C
InChI: InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3
InChIKey: ZIGMMUKDYCABPW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 127382
ChEBI ID: CHEBI:34952
CAS Number: 99632-94-7
TTD ID: D0UQ6J

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	[2]
GABA(A) receptor beta-2 (GABRB2)	TTZA1NY	GBRB2_HUMAN	Inhibitor	[2]
GABA(A) receptor gamma-2 (GABRG2)	TT06RH5	GBRG2_HUMAN	Inhibitor	[2]
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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: 4297).
2	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.