5-ethoxy-2-(4-(4-methoxyphenyl)-3-(trifluoromethyl)isoxazol-5-yl)phenol

ID: ALA2289497

Chembl Id: CHEMBL2289497

PubChem CID: 135601498

Max Phase: Preclinical

Molecular Formula: C19H16F3NO4

Molecular Weight: 379.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(OC)cc2)c(O)c1

Standard InChI:  InChI=1S/C19H16F3NO4/c1-3-26-13-8-9-14(15(24)10-13)17-16(18(23-27-17)19(20,21)22)11-4-6-12(25-2)7-5-11/h4-10,24H,3H2,1-2H3

Standard InChI Key:  WSCRIPBESXNXBH-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA2289497

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Associated Targets(non-human)

DXS 1-deoxy-D-xylulose-5-phosphate synthase, chloroplastic (5 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lemna minor (73 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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

Calculated Properties

Molecular Weight: 379.33Molecular Weight (Monoisotopic): 379.1031AlogP: 5.14#Rotatable Bonds: 5
Polar Surface Area: 64.72Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.16CX Basic pKa: CX LogP: 4.55CX LogD: 4.48
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.66Np Likeness Score: -0.49

References

1. Witschel M, Röhl F, Niggeweg R, Newton T..  (2013)  In search of new herbicidal inhibitors of the non-mevalonate pathway.,  69  (5): [PMID:23471898] [10.1002/ps.3479]

Source