US9163007, 1

ID: ALA3976347

PubChem CID: 68739875

Max Phase: Preclinical

Molecular Formula: C16H13N5

Molecular Weight: 275.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(Cn2nncc2-c2ccc3[nH]ncc3c2)cc1

Standard InChI:  InChI=1S/C16H13N5/c1-2-4-12(5-3-1)11-21-16(10-18-20-21)13-6-7-15-14(8-13)9-17-19-15/h1-10H,11H2,(H,17,19)

Standard InChI Key:  POVLUYABXIQDKB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.2567    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5328    1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 N   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
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    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
    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
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 20 21  2  0
 21 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3976347

   5-(3-benzyltriazol-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: 275.32

Molecular Weight (Monoisotopic): 275.1171

AlogP: 2.87

#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: 11.77

CX Basic pKa: 1.67

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: -1.80

References

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

Source

Source(1):

• BindingDB Database