rac-2-(3,5-Dimethylphenoxy)-1-phenylethanamine Hydrochloride

ID: ALA4862853

Chembl Id: CHEMBL4862853

PubChem CID: 132191178

Max Phase: Preclinical

Molecular Formula: C16H20ClNO

Molecular Weight: 241.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(OCC(N)c2ccccc2)c1.Cl

Standard InChI:  InChI=1S/C16H19NO.ClH/c1-12-8-13(2)10-15(9-12)18-11-16(17)14-6-4-3-5-7-14;/h3-10,16H,11,17H2,1-2H3;1H

Standard InChI Key:  YECTXWSAIMUQLI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 241.33

Molecular Weight (Monoisotopic): 241.1467

AlogP: 3.38

#Rotatable Bonds: 4

Polar Surface Area: 35.25

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.81

CX LogP: 3.83

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -0.43

References

1. Cashman JR, Ryan D, McKeithan WL, Okolotowicz K, Gomez-Galeno J, Johnson M, Sampson KJ, Kass RS, Pezhouman A, Karagueuzian HS, Mercola M..  (2021)  Antiarrhythmic Hit to Lead Refinement in a Dish Using Patient-Derived iPSC Cardiomyocytes.,  64  (9.0): [PMID:33942619] [10.1021/acs.jmedchem.0c01545]

Source

Source(1):

• Scientific Literature