(O,O-diethyl phosphorothioic)-N'-(2-oxoindolin-3-ylidene)-2-phenoxyacetohydrazonic anhydride

ID: ALA2228706

PubChem CID: 136224013

Max Phase: Preclinical

Molecular Formula: C20H22N3O5PS

Molecular Weight: 447.45

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOP(=S)(OCC)O/C(COc1ccccc1)=N\N=C1/C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C20H22N3O5PS/c1-3-26-29(30,27-4-2)28-18(14-25-15-10-6-5-7-11-15)22-23-19-16-12-8-9-13-17(16)21-20(19)24/h5-13H,3-4,14H2,1-2H3,(H,21,23,24)/b22-18-

Standard InChI Key:  UKFDXSFLVOIBHI-PYCFMQQDSA-N

Molfile:  

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   30.2967  -20.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1581  -20.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA2228706

    ---

Associated Targets(non-human)

Curvularia pallescens (106 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium oxysporum (3998 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Colletotrichum falcatum (178 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: 447.45Molecular Weight (Monoisotopic): 447.1018AlogP: 4.13#Rotatable Bonds: 9
Polar Surface Area: 90.74Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.85CX Basic pKa: CX LogP: 4.02CX LogD: 4.02
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.27Np Likeness Score: -0.48

References

1. Pandey VK, Dwivedi A, Pandey OP, Sengupta SK..  (2008)  Organophosphorus derivatives containing isatin-3-hydrazones as chemotherapeutants against fungal pathogens of sugarcane.,  56  (22): [PMID:18954075] [10.1021/jf801975z]

Source