US8969335, A41

ID: ALA3687182

PubChem CID: 71295093

Max Phase: Preclinical

Molecular Formula: C24H26N6O3

Molecular Weight: 446.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cc(-c2ccnc(Nc3cnn(CC4CCOC4)c3)n2)ccc1OC1CCOCC1

Standard InChI:  InChI=1S/C24H26N6O3/c25-12-19-11-18(1-2-23(19)33-21-5-9-31-10-6-21)22-3-7-26-24(29-22)28-20-13-27-30(15-20)14-17-4-8-32-16-17/h1-3,7,11,13,15,17,21H,4-6,8-10,14,16H2,(H,26,28,29)

Standard InChI Key:  YZWVXQXPLIUUGA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -6.2552    4.7345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6724   -0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -1.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3002    3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
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 25 32  1  0
 32 22  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3687182

   2-(Oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile

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: 446.51

Molecular Weight (Monoisotopic): 446.2066

AlogP: 3.55

#Rotatable Bonds: 7

Polar Surface Area: 107.11

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.68

CX Basic pKa: 1.95

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: -1.27

References

1.  (2015)  Benzonitrile derivatives as kinase inhibitors, 

Source

Source(1):

• BindingDB Database