US8969335, A45

ID: ALA3687186

PubChem CID: 71295070

Max Phase: Preclinical

Molecular Formula: C26H31N7O2

Molecular Weight: 473.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cc(-c2ccnc(Nc3cnn(CCC4CCNCC4)c3)n2)ccc1OC1CCOCC1

Standard InChI:  InChI=1S/C26H31N7O2/c27-16-21-15-20(1-2-25(21)35-23-7-13-34-14-8-23)24-5-11-29-26(32-24)31-22-17-30-33(18-22)12-6-19-3-9-28-10-4-19/h1-2,5,11,15,17-19,23,28H,3-4,6-10,12-14H2,(H,29,31,32)

Standard InChI Key:  WRMHBKKOYNOLHH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 28 29  1  0
 29 30  1  0
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 32 33  1  0
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 34 22  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3687186

   2-(Oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-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: 473.58

Molecular Weight (Monoisotopic): 473.2539

AlogP: 3.90

#Rotatable Bonds: 8

Polar Surface Area: 109.91

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.85

CX Basic pKa: 10.19

CX LogP: 2.21

CX LogD: -0.01

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -1.27

References

1.  (2015)  Benzonitrile derivatives as kinase inhibitors, 

Source

Source(1):

• BindingDB Database