US9328118, 71

ID: ALA3979112

PubChem CID: 118054246

Max Phase: Preclinical

Molecular Formula: C26H30F3N7O2

Molecular Weight: 529.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ncn4CC3CCOC3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C26H30F3N7O2/c1-2-35-7-3-17(4-8-35)6-10-38-25-20(26(27,28)29)11-19(13-31-25)22-23-24(34-21(12-30)33-22)36(16-32-23)14-18-5-9-37-15-18/h11,13,16-18H,2-10,14-15H2,1H3

Standard InChI Key:  OYPWTVWOPMIIFZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3979112

   6-[6-[2-(1-Ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)pyridin-3-yl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile

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: 529.57

Molecular Weight (Monoisotopic): 529.2413

AlogP: 4.32

#Rotatable Bonds: 8

Polar Surface Area: 101.98

Molecular Species: BASE

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.52

CX LogP: 3.73

CX LogD: 1.62

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: -1.04

References

1.  (2016)  Nitrogen-containing bicyclic aromatic heterocyclic compound, 

Source

Source(1):

• BindingDB Database