US8969335, A43

ID: ALA3687184

PubChem CID: 71295163

Max Phase: Preclinical

Molecular Formula: C24H24N8O2

Molecular Weight: 456.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cc(-c2ccnc(Nc3cnn(CCn4cccn4)c3)n2)ccc1OC1CCOCC1

Standard InChI:  InChI=1S/C24H24N8O2/c25-15-19-14-18(2-3-23(19)34-21-5-12-33-13-6-21)22-4-8-26-24(30-22)29-20-16-28-32(17-20)11-10-31-9-1-7-27-31/h1-4,7-9,14,16-17,21H,5-6,10-13H2,(H,26,29,30)

Standard InChI Key:  HYKUTXSZGOOHPE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3687184

   2-(Oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)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: 456.51

Molecular Weight (Monoisotopic): 456.2022

AlogP: 3.41

#Rotatable Bonds: 8

Polar Surface Area: 115.70

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: 2.25

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.80

References

1.  (2015)  Benzonitrile derivatives as kinase inhibitors, 

Source

Source(1):

• BindingDB Database