SID103904511

ID: ALA1999931

PubChem CID: 25164676

Max Phase: Preclinical

Molecular Formula: C23H18N6O

Molecular Weight: 394.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccccc1

Standard InChI:  InChI=1S/C23H18N6O/c30-23(17-9-5-2-6-10-17)24-22-19-13-18(11-12-20(19)25-27-22)21-15-29(28-26-21)14-16-7-3-1-4-8-16/h1-13,15H,14H2,(H2,24,25,27,30)

Standard InChI Key:  UDFDIIVNIYWXDM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.9507   -5.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    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
   -2.7390    2.9810    0.0000 C   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
   -4.9546    1.9903    0.0000 N   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
   -1.2256   -6.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624   -8.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -9.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -8.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -7.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -6.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 23  1  0
 23 24  2  0
 24 13  1  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1999931

   N-[5-(1-benzyltriazol-4-yl)-1H-indazol-3-yl]benzamide

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: 394.44

Molecular Weight (Monoisotopic): 394.1542

AlogP: 4.12

#Rotatable Bonds: 5

Polar Surface Area: 88.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.56

CX Basic pKa: 0.74

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.66

References

1. PubChem BioAssay data set, 

2. Milletti F, Hermann JC..  (2012)  Targeted kinase selectivity from kinase profiling data.,  3  (5): [PMID:24900482] [10.1021/ml300012r]

3.  (2015)  5-substituted indazoles as kinase inhibitors, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• BindingDB Database