5-(2-Fluoro-4-methanesulfonylphenyl)-2-[1-(1-trifluoromethyl-cyclopropylmethyl)-piperidin-4-yl]furo[2,3-c]pyridine

ID: ALA3719228

Chembl Id: CHEMBL3719228

PubChem CID: 71736721

Max Phase: Preclinical

Molecular Formula: C24H24F4N2O3S

Molecular Weight: 496.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(-c2cc3cc(C4CCN(CC5(C(F)(F)F)CC5)CC4)oc3cn2)c(F)c1

Standard InChI:  InChI=1S/C24H24F4N2O3S/c1-34(31,32)17-2-3-18(19(25)12-17)20-10-16-11-21(33-22(16)13-29-20)15-4-8-30(9-5-15)14-23(6-7-23)24(26,27)28/h2-3,10-13,15H,4-9,14H2,1H3

Standard InChI Key:  XXDWHMPWRBYCOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3719228

   5-(2-Fluoro-4-methanesulfonyl-phenyl)-2-[1-(1-trifluoromethyl-cyclopropylmethyl)-piperidin-4-yl]-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: 496.53

Molecular Weight (Monoisotopic): 496.1444

AlogP: 5.56

#Rotatable Bonds: 5

Polar Surface Area: 63.41

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.57

CX LogP: 3.78

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.84

References

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

Source

Source(1):

• Patent Bioactivity Data