ethyl 9-chloro-4-oxo-5-(pyridin-3-ylmethyl)-4,5-dihydroimidazo[1,5-a]quinoxaline-3-carboxylate

ID: ALA5279431

Chembl Id: CHEMBL5279431

Max Phase: Preclinical

Molecular Formula: C19H15ClN4O3

Molecular Weight: 382.81

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ncn2c1c(=O)n(Cc1cccnc1)c1cccc(Cl)c12

Standard InChI:  InChI=1S/C19H15ClN4O3/c1-2-27-19(26)15-17-18(25)23(10-12-5-4-8-21-9-12)14-7-3-6-13(20)16(14)24(17)11-22-15/h3-9,11H,2,10H2,1H3

Standard InChI Key:  TWQAQMSDCDNDFY-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5279431

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Associated Targets(Human)

GABRA5 Tclin GABA receptor alpha-5 subunit (699 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 382.81Molecular Weight (Monoisotopic): 382.0833AlogP: 2.92#Rotatable Bonds: 4
Polar Surface Area: 78.49Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.81CX LogP: 2.30CX LogD: 2.30
Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.51Np Likeness Score: -1.40

References

1. Károlyi BI, Potor A, Kapus GL, Fodor L, Bobok A, Krámos B, Magdó I, Bata I, Szabó G..  (2023)  Novel imidazo[1,5-a]quinoxaline derivatives: SAR, selectivity and modeling challenges en route to the identification of an α5-GABAA receptor NAM.,  80  [PMID:36549396] [10.1016/j.bmcl.2022.129107]

Source