N-(2-chlorophenyl)-[1,2,3]triazolo[1,5-a]pyridine-3-carboxamide

ID: ALA1078239

PubChem CID: 46882663

Max Phase: Preclinical

Molecular Formula: C13H9ClN4O

Molecular Weight: 272.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1Cl)c1nnn2ccccc12

Standard InChI:  InChI=1S/C13H9ClN4O/c14-9-5-1-2-6-10(9)15-13(19)12-11-7-3-4-8-18(11)17-16-12/h1-8H,(H,15,19)

Standard InChI Key:  SGZJTQVMZSIZMJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -5.3893  -14.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905  -15.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756  -15.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774  -14.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620  -14.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572  -15.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696  -15.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876  -15.0823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774  -14.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604  -13.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385  -13.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673  -13.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523  -12.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257  -11.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104  -11.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157  -10.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422  -11.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540  -11.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746  -12.3250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  9  5  2  0
  4  1  2  0
  9 10  1  0
  5  6  1  0
 10 11  2  0
 10 12  1  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
 13 14  2  0
  1  2  1  0
 14 15  1  0
  5  4  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1078239

   N-(2-chlorophenyl)-[1,2,3]triazolo[1,5-a]pyridine-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 272.70

Molecular Weight (Monoisotopic): 272.0465

AlogP: 2.64

#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: 13.57

CX Basic pKa: ┄

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -2.29

References

1. Qiao L, Choi S, Case A, Gainer TG, Seyb K, Glicksman MA, Lo DC, Stein RL, Cuny GD..  (2009)  Structure-activity relationship study of EphB3 receptor tyrosine kinase inhibitors.,  19  (21): [PMID:19783434] [10.1016/j.bmcl.2009.09.010]

Source

Source(1):

• Scientific Literature