3-(Decyloxy)-N-hydroxyisoxazole-5-carboxamide

ID: ALA4464068

Chembl Id: CHEMBL4464068

PubChem CID: 141742532

Max Phase: Preclinical

Molecular Formula: C14H24N2O4

Molecular Weight: 284.36

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCOc1cc(C(=O)NO)on1

Standard InChI:  InChI=1S/C14H24N2O4/c1-2-3-4-5-6-7-8-9-10-19-13-11-12(20-16-13)14(17)15-18/h11,18H,2-10H2,1H3,(H,15,17)

Standard InChI Key:  RGWYNCCRXZPBHZ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4464068

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Associated Targets(Human)

SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SMPD2 Tchem Neutral sphingomyelinase (40 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: 284.36Molecular Weight (Monoisotopic): 284.1736AlogP: 3.31#Rotatable Bonds: 11
Polar Surface Area: 84.59Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 7.91CX Basic pKa: CX LogP: 3.53CX LogD: 3.42
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.37Np Likeness Score: -0.80

References

1. Yang K, Yu J, Nong K, Wang Y, Niu A, Chen W, Dong J, Wang J..  (2020)  Discovery of Potent, Selective, and Direct Acid Sphingomyelinase Inhibitors with Antidepressant Activity.,  63  (3): [PMID:31944697] [10.1021/acs.jmedchem.9b00739]

Source