6,7-dimethyl-3-((4-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)methyl)quinoxalin-2(1H)-one

ID: ALA5278213

Max Phase: Preclinical

Molecular Formula: C18H16N6O

Molecular Weight: 332.37

Names and Identifiers

Canonical SMILES:  Cc1cc2nc(Cc3nncn3-c3ccccn3)c(=O)[nH]c2cc1C

Standard InChI:  InChI=1S/C18H16N6O/c1-11-7-13-14(8-12(11)2)22-18(25)15(21-13)9-17-23-20-10-24(17)16-5-3-4-6-19-16/h3-8,10H,9H2,1-2H3,(H,22,25)

Standard InChI Key:  BPGLHHFLHCUZKM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -1.0727   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -2.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -1.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -1.6239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    0.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  1  0
 10 11  2  0
 12 11  1  0
  8 12  2  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  2  0
  4 19  2  0
  2 20  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
  1 23  1  0
 22 24  1  0
 21 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5278213

   ---

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: 332.37

Molecular Weight (Monoisotopic): 332.1386

AlogP: 2.11

#Rotatable Bonds: 3

Polar Surface Area: 89.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.65

CX Basic pKa: 2.91

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -1.91

References

1. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature