S-(+)-2N-{2-[2-(2,6-Dimethylphenoxy)ethoxy]ethyl}aminopropan-1-ol hydrochloride

ID: ALA3775769

Chembl Id: CHEMBL3775769

PubChem CID: 117858131

Max Phase: Preclinical

Molecular Formula: C15H26ClNO3

Molecular Weight: 267.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1OCCOCCN[C@@H](C)CO.Cl

Standard InChI:  InChI=1S/C15H25NO3.ClH/c1-12-5-4-6-13(2)15(12)19-10-9-18-8-7-16-14(3)11-17;/h4-6,14,16-17H,7-11H2,1-3H3;1H/t14-;/m0./s1

Standard InChI Key:  BFBVSDYKRDBSFJ-UQKRIMTDSA-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: 267.37

Molecular Weight (Monoisotopic): 267.1834

AlogP: 1.67

#Rotatable Bonds: 9

Polar Surface Area: 50.72

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.25

CX LogP: 2.16

CX LogD: 0.32

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -0.84

References

1. Waszkielewicz AM, Gunia-Krzyżak A, Powroźnik B, Słoczyńska K, Pękala E, Walczak M, Bednarski M, Żesławska E, Nitek W, Marona H..  (2016)  Design, physico-chemical properties and biological evaluation of some new N-[(phenoxy)alkyl]- and N-{2-[2-(phenoxy)ethoxy]ethyl}aminoalkanols as anticonvulsant agents.,  24  (8): [PMID:26988801] [10.1016/j.bmc.2016.03.006]

Source

Source(1):

• Scientific Literature