5-((6-(morpholine-4-carbonyl)pyridin-3-yl)methyl)imidazo[1,5-a]quinoxalin-4(5H)-one

ID: ALA5286390

Max Phase: Preclinical

Molecular Formula: C21H19N5O3

Molecular Weight: 389.42

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(Cn2c(=O)c3cncn3c3ccccc32)cn1)N1CCOCC1

Standard InChI:  InChI=1S/C21H19N5O3/c27-20(24-7-9-29-10-8-24)16-6-5-15(11-23-16)13-25-17-3-1-2-4-18(17)26-14-22-12-19(26)21(25)28/h1-6,11-12,14H,7-10,13H2

Standard InChI Key:  XONHOCHEMKZDLD-UHFFFAOYSA-N

Molfile:  

 
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    1.7856   -0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3551    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    2.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    2.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  0
 29 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286390

   ---

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: 389.42

Molecular Weight (Monoisotopic): 389.1488

AlogP: 1.56

#Rotatable Bonds: 3

Polar Surface Area: 81.73

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.01

CX LogP: 0.61

CX LogD: 0.61

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.55

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