Trans-N-((1R)-1-(4-(((5-phenyl-1,4-dioxan-2-yl)methylamino)methyl)phenyl)ethyl)methanesulfonamide hydrochloride

ID: ALA3325737

Chembl Id: CHEMBL3325737

PubChem CID: 118711152

Max Phase: Preclinical

Molecular Formula: C21H29ClN2O4S

Molecular Weight: 404.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](NS(C)(=O)=O)c1ccc(CNC[C@@H]2CO[C@@H](c3ccccc3)CO2)cc1.Cl

Standard InChI:  InChI=1S/C21H28N2O4S.ClH/c1-16(23-28(2,24)25)18-10-8-17(9-11-18)12-22-13-20-14-27-21(15-26-20)19-6-4-3-5-7-19;/h3-11,16,20-23H,12-15H2,1-2H3;1H/t16-,20-,21-;/m1./s1

Standard InChI Key:  UQEAUPNWJPYWBB-GPCMIKKWSA-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

Calculated Properties

Molecular Weight: 404.53

Molecular Weight (Monoisotopic): 404.1770

AlogP: 2.54

#Rotatable Bonds: 8

Polar Surface Area: 76.66

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.55

CX Basic pKa: 8.76

CX LogP: 1.97

CX LogD: 0.59

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -0.62

References

1. Abdel-Magid AF..  (2014)  MoGAT-2 Inhibitors May Provide Effective Treatment for Hypertriglyceridemia.,  5  (8): [PMID:25147598] [10.1021/ml500217g]

Source

Source(1):

• Scientific Literature