ID: ALA2270275

Max Phase: Preclinical

Molecular Formula: C14H15NO3

Molecular Weight: 245.28

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1cc(C)c(C(=O)n2oc(C)cc2=O)c(C)c1

Standard InChI:  InChI=1S/C14H15NO3/c1-8-5-9(2)13(10(3)6-8)14(17)15-12(16)7-11(4)18-15/h5-7H,1-4H3

Standard InChI Key:  DXBQNZMGTOGXCN-UHFFFAOYSA-N

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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 245.28Molecular Weight (Monoisotopic): 245.1052AlogP: 2.36#Rotatable Bonds: 1
Polar Surface Area: 52.21Molecular Species: HBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.23CX LogD: 3.23
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.77Np Likeness Score: -0.44

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