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2-(3,3-Dimethylbutanoyl)-5-methyl-3(2H)-isoxazolone

ID: ALA2270268

Chembl Id: CHEMBL2270268

PubChem CID: 76323282

Max Phase: Preclinical

Molecular Formula: C10H15NO3

Molecular Weight: 197.23

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)n(C(=O)CC(C)(C)C)o1

Standard InChI:  InChI=1S/C10H15NO3/c1-7-5-8(12)11(14-7)9(13)6-10(2,3)4/h5H,6H2,1-4H3

Standard InChI Key:  MGFXWXGCMCBTFU-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Alternaria alternata (757 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gaeumannomyces graminis (93 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rhizoctonia solani (2251 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Microdochium nivale (39 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Zymoseptoria tritici (367 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rhynchosporium secalis (34 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cercospora beticola (433 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium graminearum (1554 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pyrenophora graminea (34 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 197.23Molecular Weight (Monoisotopic): 197.1052AlogP: 1.83#Rotatable Bonds: 1
Polar Surface Area: 52.21Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 1.56CX LogD: 1.56
Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.69Np Likeness Score: -0.67

References

1. Miyake T, Yagasaki Y, Kagabu S.  (2012)  Potential new fungicides: N-acyl-5-methyl-3(2H)-isoxazolone derivatives,  37  (1): [10.1584/jpestics.D11-004]

Source