Details of the Drug

General Information of Drug (ID: DMJKWNY)

Drug Name

[3H]RY80

Synonyms

CHEMBL286594; ethyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate; RY80; [3H]RY80; AC1NSKLC; SCHEMBL7454519; GTPL4364; BDBM25877; RY-80; PDSP2_001730; PDSP1_001747; RY-80, 1; LS-193636; ethyl 8-ethynyl-5,6-dihydro-5-methyl-6-oxo-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate; ethyl 12-ethynyl-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate

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)

309.32

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H15N3O3
IUPAC Name: ethyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Canonical SMILES: CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)C#C)C
InChI: InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5311418
TTD ID: D0GQ2G

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA(A) receptor alpha-5 (GABRA5)	TTNZPQ1	GBRA5_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
GABA(A) receptor alpha-5 (GABRA5)	DTT	GABRA5	3.15E-09	-0.68	-0.61

Molecular Expression Atlas (MEA)

MEA Detail

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: 4364).
2	[3H]RY 80: A high-affinity, selective ligand for gamma-aminobutyric acidA receptors containing alpha-5 subunits. J Pharmacol Exp Ther. 1997 Nov;283(2):488-93.