US9163007, 413

ID: ALA3980762

PubChem CID: 68988752

Max Phase: Preclinical

Molecular Formula: C24H22N6O

Molecular Weight: 410.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)cc1

Standard InChI:  InChI=1S/C24H22N6O/c1-31-20-10-7-17(8-11-20)14-25-24-21-13-19(9-12-22(21)26-28-24)23-16-30(29-27-23)15-18-5-3-2-4-6-18/h2-13,16H,14-15H2,1H3,(H2,25,26,28)

Standard InChI Key:  CWGMLORJXNUQPL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -4.2401   -9.9681    0.0000 O   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
   -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
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    1.8032   -3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
   -2.6928   -6.3138    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
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  2  3  1  0
  3  4  2  0
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  6  7  1  0
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  8  9  1  0
  9 10  2  0
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 15 18  1  0
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 20 21  1  0
 21 22  1  0
 22 23  2  0
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 24 25  2  0
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 20 28  1  0
 28 29  2  0
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  6 30  1  0
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 31  3  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3980762

   5-(1-benzyltriazol-4-yl)-N-[(4-methoxyphenyl)methyl]-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: 410.48

Molecular Weight (Monoisotopic): 410.1855

AlogP: 4.49

#Rotatable Bonds: 7

Polar Surface Area: 80.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.27

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.50

References

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

Source

Source(1):

• BindingDB Database