US8969335, A39

ID: ALA3687180

PubChem CID: 71295079

Max Phase: Preclinical

Molecular Formula: C25H29N7O3

Molecular Weight: 475.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cc(-c2ccnc(Nc3cnn(CCN4CCOCC4)c3)n2)ccc1OC1CCOCC1

Standard InChI:  InChI=1S/C25H29N7O3/c26-16-20-15-19(1-2-24(20)35-22-4-11-33-12-5-22)23-3-6-27-25(30-23)29-21-17-28-32(18-21)8-7-31-9-13-34-14-10-31/h1-3,6,15,17-18,22H,4-5,7-14H2,(H,27,29,30)

Standard InChI Key:  YVRJIQLODAYFSS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 28 29  1  0
 29 30  1  0
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 31 32  1  0
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 20 35  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3687180

   5-[2-[[1-(2-Morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)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: 475.55

Molecular Weight (Monoisotopic): 475.2332

AlogP: 2.85

#Rotatable Bonds: 8

Polar Surface Area: 110.35

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.68

CX Basic pKa: 6.60

CX LogP: 2.09

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.53

Np Likeness Score: -1.61

References

1.  (2015)  Benzonitrile derivatives as kinase inhibitors, 

Source

Source(1):

• BindingDB Database