N-(2-chlorophenyl)-1H-indazole-3-carboxamide

ID: ALA1078238

Cas Number: 23765-17-5

PubChem CID: 46882662

Max Phase: Preclinical

Molecular Formula: C14H10ClN3O

Molecular Weight: 271.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1Cl)c1n[nH]c2ccccc12

Standard InChI:  InChI=1S/C14H10ClN3O/c15-10-6-2-4-8-12(10)16-14(19)13-9-5-1-3-7-11(9)17-18-13/h1-8H,(H,16,19)(H,17,18)

Standard InChI Key:  OOFRWLRRQQMZSP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   11.9892   -7.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9881   -8.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7028   -9.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7010   -7.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4164   -7.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4212   -8.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2086   -9.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6905   -8.3514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2008   -7.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2178   -6.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9396   -6.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5111   -6.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5261   -5.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2524   -5.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2678   -4.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5627   -3.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8362   -4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244   -5.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039   -5.5945    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
  5  6  1  0
 10 11  2  0
 10 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1078238

   N-(2-chlorophenyl)-1H-indazole-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: 271.71

Molecular Weight (Monoisotopic): 271.0512

AlogP: 3.47

#Rotatable Bonds: 2

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.83

CX Basic pKa: ┄

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -2.05

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