5-(1-Methanesulfonyl-1,2,3,6-tetrahydropyridin-4-yl)-2-[1-(5-trifluoromethy1-[1,3,4]thiadiazol-2-yl)-piperidin-4-yl]furo[2,3-c]pyridine

ID: ALA3716724

Chembl Id: CHEMBL3716724

PubChem CID: 86694585

Max Phase: Preclinical

Molecular Formula: C21H22F3N5O3S2

Molecular Weight: 513.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CC=C(c2cc3cc(C4CCN(c5nnc(C(F)(F)F)s5)CC4)oc3cn2)CC1

Standard InChI:  InChI=1S/C21H22F3N5O3S2/c1-34(30,31)29-8-4-13(5-9-29)16-10-15-11-17(32-18(15)12-25-16)14-2-6-28(7-3-14)20-27-26-19(33-20)21(22,23)24/h4,10-12,14H,2-3,5-9H2,1H3

Standard InChI Key:  IABSCPVCNQFVQJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3716724

   5-(1-Methanesulfonyl-1,2,3,6-tetrahydro-pyridin-4-yl)-2-[1-(5-trifluoromethyl-[1,3,4]thiadiazol-2-yl)-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: 513.57

Molecular Weight (Monoisotopic): 513.1116

AlogP: 4.13

#Rotatable Bonds: 4

Polar Surface Area: 92.43

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.62

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: -1.27

References

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

Source

Source(1):

• Patent Bioactivity Data