4-[5-(1-Methanesulfonyl-1,2,3,6-tetrahydropyridin-4-yl)furo[2,3-c]pyridin-2-y1]-4-methyl-piperidine-1-carboxylic acid tert-butyl ester

ID: ALA3719377

Chembl Id: CHEMBL3719377

PubChem CID: 86694587

Max Phase: Preclinical

Molecular Formula: C24H33N3O5S

Molecular Weight: 475.61

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H33N3O5S/c1-23(2,3)32-22(28)26-12-8-24(4,9-13-26)21-15-18-14-19(25-16-20(18)31-21)17-6-10-27(11-7-17)33(5,29)30/h6,14-16H,7-13H2,1-5H3

Standard InChI Key:  XCGFWKLJULHLIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3719377

   4-[5-(1-Methanesulfonyl-1,2,3,6-tetrahydro-pyridin-4-yl)-furo[2,3-c]pyridin-2-yl]-4-methyl-piperidine-1-carboxylic acid tert-butyl 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: 475.61

Molecular Weight (Monoisotopic): 475.2141

AlogP: 4.17

#Rotatable Bonds: 3

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: 3.51

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.66

Np Likeness Score: -0.62

References

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

Source

Source(1):

• Patent Bioactivity Data