7,8-difluoro-5-(pyridin-3-ylmethyl)imidazo[1,5-a]quinoxalin-4(5H)-one

ID: ALA5279280

Chembl Id: CHEMBL5279280

Max Phase: Preclinical

Molecular Formula: C16H10F2N4O

Molecular Weight: 312.28

Names and Identifiers

Canonical SMILES:  O=c1c2cncn2c2cc(F)c(F)cc2n1Cc1cccnc1

Standard InChI:  InChI=1S/C16H10F2N4O/c17-11-4-13-14(5-12(11)18)22-9-20-7-15(22)16(23)21(13)8-10-2-1-3-19-6-10/h1-7,9H,8H2

Standard InChI Key:  DWBYISLIBMLDTR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279280

   ---

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: 312.28

Molecular Weight (Monoisotopic): 312.0823

AlogP: 2.37

#Rotatable Bonds: 2

Polar Surface Area: 52.19

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.81

CX LogP: 1.43

CX LogD: 1.43

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.39

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