5-(Phenoxymethyl)-3-(piperazin-1-yl)isoxazole Hydrochloride

ID: ALA4549596

Chembl Id: CHEMBL4549596

PubChem CID: 155543525

Max Phase: Preclinical

Molecular Formula: C14H18ClN3O2

Molecular Weight: 259.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.c1ccc(OCc2cc(N3CCNCC3)no2)cc1

Standard InChI:  InChI=1S/C14H17N3O2.ClH/c1-2-4-12(5-3-1)18-11-13-10-14(16-19-13)17-8-6-15-7-9-17;/h1-5,10,15H,6-9,11H2;1H

Standard InChI Key:  JKLNEXIPYCGGHV-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: 259.31

Molecular Weight (Monoisotopic): 259.1321

AlogP: 1.66

#Rotatable Bonds: 4

Polar Surface Area: 50.53

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.68

CX LogP: 1.99

CX LogD: 0.69

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -1.63

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