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

ID: ALA3717448

Chembl Id: CHEMBL3717448

PubChem CID: 71736241

Max Phase: Preclinical

Molecular Formula: C23H31N3O5S

Molecular Weight: 461.58

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H31N3O5S/c1-23(2,3)31-22(27)25-9-5-17(6-10-25)20-14-18-13-19(24-15-21(18)30-20)16-7-11-26(12-8-16)32(4,28)29/h7,13-15,17H,5-6,8-12H2,1-4H3

Standard InChI Key:  CZPCSTRPNNNCOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717448

   4-[5-(1-Methanesulfonyl-1,2,3,6-tetrahydro-pyridin-4-yl)-furo[2,3-c]pyridin-2-yl]-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: 461.58

Molecular Weight (Monoisotopic): 461.1984

AlogP: 3.99

#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: 3.52

CX LogP: 1.63

CX LogD: 1.63

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.69

Np Likeness Score: -0.87

References

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

Source

Source(1):

• Patent Bioactivity Data