5-(methoxy(2-(((1-(4-(trifluoromethoxy)phenyl)ethylidene)hydrazono)methyl)phenyl)methyl)-3-methylisoxazole

ID: ALA2289395

PubChem CID: 76313079

Max Phase: Preclinical

Molecular Formula: C22H20F3N3O3

Molecular Weight: 431.41

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C22H20F3N3O3/c1-14-12-20(31-28-14)21(29-3)19-7-5-4-6-17(19)13-26-27-15(2)16-8-10-18(11-9-16)30-22(23,24)25/h4-13,21H,1-3H3/b26-13+,27-15+

Standard InChI Key:  DLYHTAVRRGJXTQ-VXEJUVPYSA-N

Molfile:  

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    9.7181   -1.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Associated Targets(non-human)

Pseudoperonospora cubensis (1623 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Podosphaera fuliginea (1057 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

Calculated Properties

Molecular Weight: 431.41Molecular Weight (Monoisotopic): 431.1457AlogP: 5.46#Rotatable Bonds: 7
Polar Surface Area: 69.21Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 0.39CX LogP: 4.79CX LogD: 4.79
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.37Np Likeness Score: -1.17

References

1. KAI H, ICHIBA T, OHTSUKA T, TAKASE A, MASUKO M.  (2000)  Synthesis and Fungicidal Activities of (-Methoxybenzyl) isoxazoles,  25  (3): [10.1584/jpestics.25.240]

Source