rac-1-Phenyl-2-(2-(trifluoromethyl)phenoxy)ethanamine hydrochloride

ID: ALA4872490

Chembl Id: CHEMBL4872490

PubChem CID: 137971888

Max Phase: Preclinical

Molecular Formula: C15H15ClF3NO

Molecular Weight: 281.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.NC(COc1ccccc1C(F)(F)F)c1ccccc1

Standard InChI:  InChI=1S/C15H14F3NO.ClH/c16-15(17,18)12-8-4-5-9-14(12)20-10-13(19)11-6-2-1-3-7-11;/h1-9,13H,10,19H2;1H

Standard InChI Key:  QXQZETNXPOACPZ-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: 281.28

Molecular Weight (Monoisotopic): 281.1027

AlogP: 3.78

#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: 3.68

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.93

Np Likeness Score: -0.82

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