N-Methyl-N-(2-((5-(phenoxymethyl)isoxazol-3-yl)oxy)ethyl)-cyclohexanamine Hydrochloride

ID: ALA4564992

Chembl Id: CHEMBL4564992

PubChem CID: 155559835

Max Phase: Preclinical

Molecular Formula: C19H27ClN2O3

Molecular Weight: 330.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CCOc1cc(COc2ccccc2)on1)C1CCCCC1.Cl

Standard InChI:  InChI=1S/C19H26N2O3.ClH/c1-21(16-8-4-2-5-9-16)12-13-22-19-14-18(24-20-19)15-23-17-10-6-3-7-11-17;/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13,15H2,1H3;1H

Standard InChI Key:  HINNLIOMVAVPKI-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: 330.43

Molecular Weight (Monoisotopic): 330.1943

AlogP: 3.90

#Rotatable Bonds: 8

Polar Surface Area: 47.73

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.49

CX LogP: 4.08

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.59

References

1. Sun H, Shi M, Zhang W, Zheng YM, Xu YZ, Shi JJ, Liu T, Gunosewoyo H, Pang T, Gao ZB, Yang F, Tang J, Yu LF..  (2016)  Development of Novel Alkoxyisoxazoles as Sigma-1 Receptor Antagonists with Antinociceptive Efficacy.,  59  (13): [PMID:27309376] [10.1021/acs.jmedchem.6b00571]

Source

Source(1):

• Scientific Literature