5-ethyl-2-(4-((4-(4-(methylsulfonyl)phenyl)cyclohexyloxy)methyl)piperidin-1-yl)pyrimidine

ID: ALA2323604

Chembl Id: CHEMBL2323604

PubChem CID: 60202672

Max Phase: Preclinical

Molecular Formula: C25H34FN3O3S

Molecular Weight: 475.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cnc(N2CCC(CO[C@H]3CC[C@H](c4ccc(S(C)(=O)=O)cc4F)CC3)CC2)nc1

Standard InChI:  InChI=1S/C25H34FN3O3S/c1-3-18-15-27-25(28-16-18)29-12-10-19(11-13-29)17-32-21-6-4-20(5-7-21)23-9-8-22(14-24(23)26)33(2,30)31/h8-9,14-16,19-21H,3-7,10-13,17H2,1-2H3/t20-,21-

Standard InChI Key:  AJZXATAIMGGKIM-MEMLXQNLSA-N

Alternative Forms

1. Parent:

   

   ALA2323604

   5-Ethyl-2-[4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyrimidine

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: 475.63

Molecular Weight (Monoisotopic): 475.2305

AlogP: 4.54

#Rotatable Bonds: 7

Polar Surface Area: 72.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.00

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: -1.24

References

1. Rosse G..  (2013)  Modulators of the GPR119 Receptor for the Treatment of Metabolic Syndrome.,  4  (1): [PMID:24900551] [10.1021/ml300399u]

Source

Source(1):

• Scientific Literature