US8969335, A26

ID: ALA3687168

PubChem CID: 71295201

Max Phase: Preclinical

Molecular Formula: C25H27N5O3

Molecular Weight: 445.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cc(-c2ccnc(Nc3cnn(C[C@H]4C[C@@H]4CO)c3)c2)ccc1OC1CCOCC1

Standard InChI:  InChI=1S/C25H27N5O3/c26-12-19-9-17(1-2-24(19)33-23-4-7-32-8-5-23)18-3-6-27-25(11-18)29-22-13-28-30(15-22)14-20-10-21(20)16-31/h1-3,6,9,11,13,15,20-21,23,31H,4-5,7-8,10,14,16H2,(H,27,29)/t20-,21-/m1/s1

Standard InChI Key:  HNDZOIQVTDQHDZ-NHCUHLMSSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3687168

   5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]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: 445.52

Molecular Weight (Monoisotopic): 445.2114

AlogP: 3.75

#Rotatable Bonds: 8

Polar Surface Area: 105.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.04

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -0.60

References

1.  (2015)  Benzonitrile derivatives as kinase inhibitors, 

Source

Source(1):

• BindingDB Database