5-((3,5-dimethylisoxazol-4-yl)methyl)-3-methylimidazo[1,5-a]quinoxalin-4(5H)-one

ID: ALA5284008

Chembl Id: CHEMBL5284008

Max Phase: Preclinical

Molecular Formula: C17H16N4O2

Molecular Weight: 308.34

Names and Identifiers

Canonical SMILES:  Cc1noc(C)c1Cn1c(=O)c2c(C)ncn2c2ccccc21

Standard InChI:  InChI=1S/C17H16N4O2/c1-10-13(12(3)23-19-10)8-20-14-6-4-5-7-15(14)21-9-18-11(2)16(21)17(20)22/h4-7,9H,8H2,1-3H3

Standard InChI Key:  TYEMLUBEUUZDNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284008

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 308.34

Molecular Weight (Monoisotopic): 308.1273

AlogP: 2.61

#Rotatable Bonds: 2

Polar Surface Area: 65.33

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.79

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.54

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

Source(1):

• Scientific Literature