N-(Cyclopropylmethyl)-N-methyl-2-((5-(phenoxymethyl)-isoxazol-3-yl)oxy)ethan-1-amine Hydrochloride

ID: ALA4539105

Chembl Id: CHEMBL4539105

PubChem CID: 155550042

Max Phase: Preclinical

Molecular Formula: C17H23ClN2O3

Molecular Weight: 302.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CCOc1cc(COc2ccccc2)on1)CC1CC1.Cl

Standard InChI:  InChI=1S/C17H22N2O3.ClH/c1-19(12-14-7-8-14)9-10-20-17-11-16(22-18-17)13-21-15-5-3-2-4-6-15;/h2-6,11,14H,7-10,12-13H2,1H3;1H

Standard InChI Key:  NFGGGYAGYQIJAW-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: 302.37

Molecular Weight (Monoisotopic): 302.1630

AlogP: 2.97

#Rotatable Bonds: 9

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: 9.11

CX LogP: 3.06

CX LogD: 1.35

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -1.77

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