US8969335, A36

ID: ALA3687177

PubChem CID: 71295092

Max Phase: Preclinical

Molecular Formula: C24H24N6O2

Molecular Weight: 428.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cc(-c2ccnc(Nc3ncc4c(n3)CCNC4)c2)ccc1OC1CCOCC1

Standard InChI:  InChI=1S/C24H24N6O2/c25-13-18-11-16(1-2-22(18)32-20-5-9-31-10-6-20)17-3-8-27-23(12-17)30-24-28-15-19-14-26-7-4-21(19)29-24/h1-3,8,11-12,15,20,26H,4-7,9-10,14H2,(H,27,28,29,30)

Standard InChI Key:  VVSBXDVZQDKKTO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -3.9247   -8.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8971    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
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 28 29  1  0
 29 30  1  0
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 30 31  2  0
 31 22  1  0
 20 32  2  0
 32 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3687177

   2-(Oxan-4-yloxy)-5-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylamino)pyridin-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: 428.50

Molecular Weight (Monoisotopic): 428.1961

AlogP: 3.36

#Rotatable Bonds: 5

Polar Surface Area: 104.98

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.93

CX Basic pKa: 8.26

CX LogP: 2.36

CX LogD: 1.55

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: -0.71

References

1.  (2015)  Benzonitrile derivatives as kinase inhibitors, 

Source

Source(1):

• BindingDB Database