US9163007, 207

ID: ALA3971536

PubChem CID: 68736171

Max Phase: Preclinical

Molecular Formula: C26H24N6

Molecular Weight: 420.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CNc2n[nH]c3ccc(-c4nnn(Cc5ccccc5)c4C4CC4)cc23)cc1

Standard InChI:  InChI=1S/C26H24N6/c1-3-7-18(8-4-1)16-27-26-22-15-21(13-14-23(22)28-30-26)24-25(20-11-12-20)32(31-29-24)17-19-9-5-2-6-10-19/h1-10,13-15,20H,11-12,16-17H2,(H2,27,28,30)

Standard InChI Key:  MPDOGXPNSZOERG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    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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    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
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   -1.6193    3.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3522    5.3748    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
   -0.7624   -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  1  0
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  3  4  2  0
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  6  7  2  0
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  9 12  1  0
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 15 23  1  0
 23 12  2  0
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 24 25  1  0
 25 26  1  0
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  1 27  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3971536

   n-Benzyl-5-(1-benzyl-5-cyclopropyl-1h-1,2,3-triazol-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: 420.52

Molecular Weight (Monoisotopic): 420.2062

AlogP: 5.36

#Rotatable Bonds: 7

Polar Surface Area: 71.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.27

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.36

References

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

Source

Source(1):

• BindingDB Database