2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol hydrochloride

ID: ALA5192245

Chembl Id: CHEMBL5192245

Cas Number: 611234-02-7

PubChem CID: 9997788

Max Phase: Preclinical

Molecular Formula: C13H19Cl2F3N2O

Molecular Weight: 310.75

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1.Cl

Standard InChI:  InChI=1S/C13H18ClF3N2O.ClH/c1-12(2,3)19-10(6-20)7-4-8(13(15,16)17)11(18)9(14)5-7;/h4-5,10,19-20H,6,18H2,1-3H3;1H

Standard InChI Key:  UBBJJBFUHAYINW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 310.75

Molecular Weight (Monoisotopic): 310.1060

AlogP: 3.36

#Rotatable Bonds: 3

Polar Surface Area: 58.28

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.93

CX LogP: 2.61

CX LogD: 1.07

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -0.69

References

1. Xing G, Li D, Woo AY, Zhi Z, Ji L, Xing R, Lv H, He B, An H, Zhao H, Lin B, Pan L, Cheng M..  (2022)  Discovery of a Highly Selective β₂-Adrenoceptor Agonist with a 2-Amino-2-phenylethanol Scaffold as an Oral Antiasthmatic Agent.,  65  (7.0): [PMID:35360904] [10.1021/acs.jmedchem.1c02006]

Source

Source(1):

• Scientific Literature