ID: ALA3699813

Max Phase: Preclinical

Molecular Formula: C20H25FN2O3S

Molecular Weight: 392.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](NS(C)(=O)=O)c1ccc(CN2CCO[C@@H](c3ccc(F)cc3)C2)cc1

Standard InChI:  InChI=1S/C20H25FN2O3S/c1-15(22-27(2,24)25)17-5-3-16(4-6-17)13-23-11-12-26-20(14-23)18-7-9-19(21)10-8-18/h3-10,15,20,22H,11-14H2,1-2H3/t15-,20-/m1/s1

Standard InChI Key:  JUONYSHFHZDWHI-FOIQADDNSA-N

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

Properties

Molecular Weight: 392.50

Molecular Weight (Monoisotopic): 392.1570

AlogP: 3.01

#Rotatable Bonds: 6

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.55

CX Basic pKa: 7.04

CX LogP: 2.48

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -1.59

References

1.  (2015)  Morpholinyl derivatives useful as MOGAT-2 inhibitors, 

2. Devasthale P, Cheng D..  (2018)  Monoacylglycerol Acyltransferase 2 (MGAT2) Inhibitors for the Treatment of Metabolic Diseases and Nonalcoholic Steatohepatitis (NASH).,  61  (22): [PMID:29986142] [10.1021/acs.jmedchem.8b00864]

Source

Source(2):

• Scientific Literature
• BindingDB Database