US9163007, 32

ID: ALA3968307

PubChem CID: 25166658

Max Phase: Preclinical

Molecular Formula: C16H11Cl2N5

Molecular Weight: 344.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c(Cl)c1

Standard InChI:  InChI=1S/C16H11Cl2N5/c17-13-3-1-11(14(18)6-13)8-23-9-16(21-22-23)10-2-4-15-12(5-10)7-19-20-15/h1-7,9H,8H2,(H,19,20)

Standard InChI Key:  RCVRAKKZOKHPFT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    9.7737   -6.4739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0732   -5.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5807   -5.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051   -4.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147   -2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3084   -1.8206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6903   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
 20 12  1  0
  5 21  1  0
 21 22  1  0
 21 23  2  0
 23  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3968307

   5-[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]-1H-indazole

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: 344.21

Molecular Weight (Monoisotopic): 343.0392

AlogP: 4.18

#Rotatable Bonds: 3

Polar Surface Area: 59.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.43

CX Basic pKa: 1.65

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -2.31

References

1.  (2015)  5-substituted indazoles as kinase inhibitors, 

Source

Source(1):

• BindingDB Database