N-((S)-1-(4-((((S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)methylamino)methyl)phenyl)-2,2,2-trifluoroethyl)methanesulfonamide hydrochloride

ID: ALA3325734

Chembl Id: CHEMBL3325734

PubChem CID: 73890914

Max Phase: Preclinical

Molecular Formula: C18H21ClF3N3O4S

Molecular Weight: 431.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N[C@@H](c1ccc(CNC[C@H]2COc3cccnc3O2)cc1)C(F)(F)F.Cl

Standard InChI:  InChI=1S/C18H20F3N3O4S.ClH/c1-29(25,26)24-16(18(19,20)21)13-6-4-12(5-7-13)9-22-10-14-11-27-15-3-2-8-23-17(15)28-14;/h2-8,14,16,22,24H,9-11H2,1H3;1H/t14-,16-;/m0./s1

Standard InChI Key:  ZCZAWNIQCXQZKW-DMLYUBSXSA-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: 431.44

Molecular Weight (Monoisotopic): 431.1127

AlogP: 2.16

#Rotatable Bonds: 7

Polar Surface Area: 89.55

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.84

CX Basic pKa: 8.59

CX LogP: 0.64

CX LogD: 0.66

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: -1.00

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