2-[1-(5-Ethylpyrimidin-2-yl)-piperidin-4-yl]-5-(2-fluoro-4-methanesulfonyl-phenyl)furo[2,3-c]pyridine

ID: ALA3715162

Chembl Id: CHEMBL3715162

PubChem CID: 71736720

Max Phase: Preclinical

Molecular Formula: C25H25FN4O3S

Molecular Weight: 480.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cnc(N2CCC(c3cc4cc(-c5ccc(S(C)(=O)=O)cc5F)ncc4o3)CC2)nc1

Standard InChI:  InChI=1S/C25H25FN4O3S/c1-3-16-13-28-25(29-14-16)30-8-6-17(7-9-30)23-11-18-10-22(27-15-24(18)33-23)20-5-4-19(12-21(20)26)34(2,31)32/h4-5,10-15,17H,3,6-9H2,1-2H3

Standard InChI Key:  HYKXKTJKJVPBLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715162

   2-[1-(5-Ethyl-pyrimidin-2-yl)-piperidin-4-yl]-5-(2-fluoro-4-methanesulfonyl-phenyl)-furo[2,3-c]pyridine

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: 480.57

Molecular Weight (Monoisotopic): 480.1631

AlogP: 4.77

#Rotatable Bonds: 5

Polar Surface Area: 89.19

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.07

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.21

References

1.  (2015)  Furo [2,3-c]pyridines actives on gpr 119, 

Source

Source(1):

• Patent Bioactivity Data