2-[1-(5-Chloropyrimidin-2-yl)-piperidin-4-yl]-5-(1-methanesulfonyl-1,2,3,6-tetrahydropyridin-4-yl)-furo[2,3-c]pyridine

ID: ALA3715366

Chembl Id: CHEMBL3715366

PubChem CID: 86694584

Max Phase: Preclinical

Molecular Formula: C22H24ClN5O3S

Molecular Weight: 473.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CC=C(c2cc3cc(C4CCN(c5ncc(Cl)cn5)CC4)oc3cn2)CC1

Standard InChI:  InChI=1S/C22H24ClN5O3S/c1-32(29,30)28-8-4-15(5-9-28)19-10-17-11-20(31-21(17)14-24-19)16-2-6-27(7-3-16)22-25-12-18(23)13-26-22/h4,10-14,16H,2-3,5-9H2,1H3

Standard InChI Key:  UPPSRUSVDADRLX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715366

   2-[1-(5-Chloro-pyrimidin-2-yl)-piperidin-4-yl]-5-(1-methanesulfonyl-1,2,3,6-tetrahydro-pyridin-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: 473.99

Molecular Weight (Monoisotopic): 473.1288

AlogP: 3.70

#Rotatable Bonds: 4

Polar Surface Area: 92.43

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.63

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.05

References

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

Source

Source(1):

• Patent Bioactivity Data