N-((1R)-1-(4-(((3,4-dihydro-2H-benzo[b][1,4]oxazin-3-yl)methylamino)methyl)phenyl)ethyl)methanesulfonamide dihydrochloride

ID: ALA3325735

Chembl Id: CHEMBL3325735

PubChem CID: 118711150

Max Phase: Preclinical

Molecular Formula: C19H26ClN3O3S

Molecular Weight: 375.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](NS(C)(=O)=O)c1ccc(CNCC2COc3ccccc3N2)cc1.Cl

Standard InChI:  InChI=1S/C19H25N3O3S.ClH/c1-14(22-26(2,23)24)16-9-7-15(8-10-16)11-20-12-17-13-25-19-6-4-3-5-18(19)21-17;/h3-10,14,17,20-22H,11-13H2,1-2H3;1H/t14-,17?;/m1./s1

Standard InChI Key:  MPUVBOQLDZYXFI-JOZUQTIUSA-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: 375.49

Molecular Weight (Monoisotopic): 375.1617

AlogP: 2.26

#Rotatable Bonds: 7

Polar Surface Area: 79.46

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.55

CX Basic pKa: 8.75

CX LogP: 1.39

CX LogD: 0.03

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -0.72

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