US9328118, 108

ID: ALA3986814

PubChem CID: 117914070

Max Phase: Preclinical

Molecular Formula: C28H32F3N5O3

Molecular Weight: 543.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1nc(-c2ccc(OCCC3CCN(CCO)CC3)c(C(F)(F)F)c2)c2ccn(CC3CCCO3)c2n1

Standard InChI:  InChI=1S/C28H32F3N5O3/c29-28(30,31)23-16-20(3-4-24(23)39-15-8-19-5-9-35(10-6-19)12-13-37)26-22-7-11-36(18-21-2-1-14-38-21)27(22)34-25(17-32)33-26/h3-4,7,11,16,19,21,37H,1-2,5-6,8-10,12-15,18H2

Standard InChI Key:  XTHNVRPOPJQNJG-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3986814

   4-[4-[2-[1-(2-Hydroxyethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-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: 543.59

Molecular Weight (Monoisotopic): 543.2457

AlogP: 4.64

#Rotatable Bonds: 9

Polar Surface Area: 96.43

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.05

CX LogP: 4.46

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.42

Np Likeness Score: -1.06

References

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

Source

Source(1):

• BindingDB Database