(S)-5-((2-Chlorophenoxy)methyl)-3-(pyrrolidin-2-ylmethoxy)isoxazole Hydrochloride

ID: ALA4533250

Chembl Id: CHEMBL4533250

PubChem CID: 155547273

Max Phase: Preclinical

Molecular Formula: C15H18Cl2N2O3

Molecular Weight: 308.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.Clc1ccccc1OCc1cc(OC[C@@H]2CCCN2)no1

Standard InChI:  InChI=1S/C15H17ClN2O3.ClH/c16-13-5-1-2-6-14(13)19-10-12-8-15(18-21-12)20-9-11-4-3-7-17-11;/h1-2,5-6,8,11,17H,3-4,7,9-10H2;1H/t11-;/m0./s1

Standard InChI Key:  XPCHUQKFRLWOSK-MERQFXBCSA-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: 308.76

Molecular Weight (Monoisotopic): 308.0928

AlogP: 3.04

#Rotatable Bonds: 6

Polar Surface Area: 56.52

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.31

CX LogP: 2.97

CX LogD: 0.22

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: -1.22

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