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

ID: ALA4563018

Chembl Id: CHEMBL4563018

PubChem CID: 155559232

Max Phase: Preclinical

Molecular Formula: C15H18ClFN2O3

Molecular Weight: 292.31

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.Fc1ccccc1OCc1cc(OC[C@@H]2CCCN2)no1

Standard InChI:  InChI=1S/C15H17FN2O3.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:  PXHVNZHGXQZQHV-MERQFXBCSA-N

Associated Targets(Human)

SLC6A3 Tclin Dopamine transporter (10535 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC6A4 Tclin Serotonin transporter (12625 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Sigmar1 Sigma opioid receptor (1607 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tmem97 Sigma intracellular receptor 2 (922 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 292.31Molecular Weight (Monoisotopic): 292.1223AlogP: 2.52#Rotatable Bonds: 6
Polar Surface Area: 56.52Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 10.31CX LogP: 2.51CX LogD: -0.24
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.89Np Likeness Score: -1.37

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