US9163007, 224

ID: ALA3970165

PubChem CID: 68736864

Max Phase: Preclinical

Molecular Formula: C26H21ClN6O

Molecular Weight: 468.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3C3CC3)cc12)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C26H21ClN6O/c27-20-8-4-7-19(13-20)26(34)28-25-21-14-18(11-12-22(21)29-31-25)23-24(17-9-10-17)33(32-30-23)15-16-5-2-1-3-6-16/h1-8,11-14,17H,9-10,15H2,(H2,28,29,31,34)

Standard InChI Key:  BJOQXWAFYQADST-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -4.8704   -7.1786    0.0000 Cl  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
   -3.2334   -8.8550    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
   -0.7624   -8.0525    0.0000 C   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
   -2.6928   -6.3138    0.0000 C   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
    0.9507   -5.7562    0.0000 O   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
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
   -0.2523    4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    5.3748    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
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  5  6  1  0
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  7  2  1  0
  6  8  1  0
  8  9  2  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 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
 23 31  1  0
 31 20  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3970165

   N-[5-(1-benzyl-5-cyclopropyltriazol-4-yl)-1H-indazol-3-yl]-3-chlorobenzamide

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: 468.95

Molecular Weight (Monoisotopic): 468.1465

AlogP: 5.65

#Rotatable Bonds: 6

Polar Surface Area: 88.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.57

CX Basic pKa: 0.78

CX LogP: 6.01

CX LogD: 6.01

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.73

References

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

Source

Source(1):

• BindingDB Database