US9163007, 402

ID: ALA3968211

PubChem CID: 68988729

Max Phase: Preclinical

Molecular Formula: C22H24N6

Molecular Weight: 372.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3C3CCCCC3)cc12

Standard InChI:  InChI=1S/C22H24N6/c23-22-18-13-17(11-12-19(18)24-26-22)20-21(16-9-5-2-6-10-16)28(27-25-20)14-15-7-3-1-4-8-15/h1,3-4,7-8,11-13,16H,2,5-6,9-10,14H2,(H3,23,24,26)

Standard InChI Key:  FVCCRDNDRZVOGL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -0.4916   -3.8582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    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
   -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
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    1.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    3.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211    4.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142    4.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9313    6.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4239    6.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2994    5.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6823    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1898    3.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    3.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    6.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    6.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    5.4204    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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 11  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3968211

   5-(1-benzyl-5-cyclohexyltriazol-4-yl)-1H-indazol-3-amine

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: 372.48

Molecular Weight (Monoisotopic): 372.2062

AlogP: 4.50

#Rotatable Bonds: 4

Polar Surface Area: 85.41

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.42

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.22

References

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

Source

Source(1):

• BindingDB Database