5-(1-Methanesulfonyl-1,2,3,6-tetrahydropyridin-4-yl)-2-[1-(1-trifluoromethylcyclopropylmethyl)-piperidin-4-yl]furo[2,3-c]pyridine

ID: ALA3715997

Chembl Id: CHEMBL3715997

PubChem CID: 86694583

Max Phase: Preclinical

Molecular Formula: C23H28F3N3O3S

Molecular Weight: 483.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CC=C(c2cc3cc(C4CCN(CC5(C(F)(F)F)CC5)CC4)oc3cn2)CC1

Standard InChI:  InChI=1S/C23H28F3N3O3S/c1-33(30,31)29-10-4-16(5-11-29)19-12-18-13-20(32-21(18)14-27-19)17-2-8-28(9-3-17)15-22(6-7-22)23(24,25)26/h4,12-14,17H,2-3,5-11,15H2,1H3

Standard InChI Key:  NNDGZPGSUHTBHN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715997

   5-(1-Methanesulfonyl-1,2,3,6-tetrahydro-pyridin-4-yl)-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: 483.56

Molecular Weight (Monoisotopic): 483.1803

AlogP: 4.40

#Rotatable Bonds: 5

Polar Surface Area: 66.65

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.57

CX LogP: 2.25

CX LogD: 1.06

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -0.58

References

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

Source

Source(1):

• Patent Bioactivity Data