N-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

ID: ALA4855330

PubChem CID: 53006777

Max Phase: Preclinical

Molecular Formula: C15H14N4O

Molecular Weight: 266.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc3nncn3c2)cc1C

Standard InChI:  InChI=1S/C15H14N4O/c1-10-3-5-13(7-11(10)2)17-15(20)12-4-6-14-18-16-9-19(14)8-12/h3-9H,1-2H3,(H,17,20)

Standard InChI Key:  HSYSVRGINYUYKY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   23.8044   -3.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8044   -4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5135   -4.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2185   -4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9276   -4.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9276   -5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2185   -5.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5135   -5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7048   -5.6118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1849   -4.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7048   -4.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0995   -4.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3904   -4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6813   -4.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9722   -4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2672   -4.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9722   -3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2672   -2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6813   -2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3904   -3.3183    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  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  3  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
  5 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4855330

   N-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 266.30

Molecular Weight (Monoisotopic): 266.1168

AlogP: 2.60

#Rotatable Bonds: 2

Polar Surface Area: 59.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.19

CX LogP: 1.92

CX LogD: 1.92

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -2.60

References

1. Ma XR, Xu L, Xu S, Klein BJ, Wang H, Das S, Li K, Yang KS, Sohail S, Chapman A, Kutateladze TG, Shi X, Liu WR, Wen H..  (2021)  Discovery of Selective Small-Molecule Inhibitors for the ENL YEATS Domain.,  64  (15.0): [PMID:34279931] [10.1021/acs.jmedchem.1c00367]

Source

Source(1):

• Scientific Literature