4-[5-(1-Methanesulfonyl-1,2,3,6-tetrahydropyridin-4-yl)-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylic acid isopropyl ester

ID: ALA3718464

Chembl Id: CHEMBL3718464

PubChem CID: 86694579

Max Phase: Preclinical

Molecular Formula: C22H29N3O5S

Molecular Weight: 447.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)N1CCC(c2cc3cc(C4=CCN(S(C)(=O)=O)CC4)ncc3o2)CC1

Standard InChI:  InChI=1S/C22H29N3O5S/c1-15(2)29-22(26)24-8-4-17(5-9-24)20-13-18-12-19(23-14-21(18)30-20)16-6-10-25(11-7-16)31(3,27)28/h6,12-15,17H,4-5,7-11H2,1-3H3

Standard InChI Key:  CBEKGCPNMKVELD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3718464

   4-[5-(1-Methanesulfonyl-1,2,3,6-tetrahydro-pyridin-4-yl)-furo[2,3-c]pyridin-2-yl]-piperidine-1-carboxylic acid isopropyl ester

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: 447.56

Molecular Weight (Monoisotopic): 447.1828

AlogP: 3.60

#Rotatable Bonds: 4

Polar Surface Area: 92.95

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.52

CX LogP: 1.35

CX LogD: 1.35

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: -0.77

References

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

Source

Source(1):

• Patent Bioactivity Data