US8969335, A29

ID: ALA3687171

PubChem CID: 71295280

Max Phase: Preclinical

Molecular Formula: C29H34N6O4

Molecular Weight: 530.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cc(-c2ccnc(Nc3cnn(CCC4CCN(C(=O)CO)CC4)c3)c2)ccc1OC1CCOCC1

Standard InChI:  InChI=1S/C29H34N6O4/c30-17-24-15-22(1-2-27(24)39-26-7-13-38-14-8-26)23-3-9-31-28(16-23)33-25-18-32-35(19-25)12-6-21-4-10-34(11-5-21)29(37)20-36/h1-3,9,15-16,18-19,21,26,36H,4-8,10-14,20H2,(H,31,33)

Standard InChI Key:  PNYUSFRZJAPJCP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3687171

   5-[2-[[1-[2-[1-(2-Hydroxyacetyl)piperidin-4-yl]ethyl]pyrazol-4-yl]amino]pyridin-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: 530.63

Molecular Weight (Monoisotopic): 530.2642

AlogP: 3.74

#Rotatable Bonds: 9

Polar Surface Area: 125.53

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.52

CX Basic pKa: 5.04

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.43

Np Likeness Score: -1.11

References

1.  (2015)  Benzonitrile derivatives as kinase inhibitors, 

Source

Source(1):

• BindingDB Database