N-((1R)-1-(4-((1-phenylpyrrolidin-3-ylamino)methyl)phenyl)ethyl)methanesulfonamide dihydrochloride

ID: ALA3325736

Chembl Id: CHEMBL3325736

PubChem CID: 118711151

Max Phase: Preclinical

Molecular Formula: C20H28ClN3O2S

Molecular Weight: 373.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](NS(C)(=O)=O)c1ccc(CNC2CCN(c3ccccc3)C2)cc1.Cl

Standard InChI:  InChI=1S/C20H27N3O2S.ClH/c1-16(22-26(2,24)25)18-10-8-17(9-11-18)14-21-19-12-13-23(15-19)20-6-4-3-5-7-20;/h3-11,16,19,21-22H,12-15H2,1-2H3;1H/t16-,19?;/m1./s1

Standard InChI Key:  ZPGGQCIFVAJBTQ-HDOFKVMESA-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: 373.52

Molecular Weight (Monoisotopic): 373.1824

AlogP: 2.67

#Rotatable Bonds: 7

Polar Surface Area: 61.44

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.55

CX Basic pKa: 9.08

CX LogP: 2.25

CX LogD: 0.57

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.78

Np Likeness Score: -1.50

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