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

ID: ALA3717304

Chembl Id: CHEMBL3717304

PubChem CID: 86694581

Max Phase: Preclinical

Molecular Formula: C23H29N3O5S

Molecular Weight: 459.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(OC(=O)N2CCC(c3cc4cc(C5=CCN(S(C)(=O)=O)CC5)ncc4o3)CC2)CC1

Standard InChI:  InChI=1S/C23H29N3O5S/c1-23(7-8-23)31-22(27)25-9-3-17(4-10-25)20-14-18-13-19(24-15-21(18)30-20)16-5-11-26(12-6-16)32(2,28)29/h5,13-15,17H,3-4,6-12H2,1-2H3

Standard InChI Key:  OPONJXMKLSMFOP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717304

   4-[5-(1-Methanesulfonyl-1,2,3,6-tetrahydro-pyridin-4-yl)-furo[2,3-c]pyridin-2-yl]-piperidine-1-carboxylic acid 1-methyl-cyclopropyl 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: 459.57

Molecular Weight (Monoisotopic): 459.1828

AlogP: 3.75

#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: 1.32

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.69

Np Likeness Score: -0.27

References

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

Source

Source(1):

• Patent Bioactivity Data