4,4'-(ethane-1,2-diyl)bis(N-benzylideneaniline)

ID: ALA2268781

PubChem CID: 11315240

Max Phase: Preclinical

Molecular Formula: C28H24N2

Molecular Weight: 388.51

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C(=N/c1ccc(CCc2ccc(/N=C/c3ccccc3)cc2)cc1)\c1ccccc1

Standard InChI:  InChI=1S/C28H24N2/c1-3-7-25(8-4-1)21-29-27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)30-22-26-9-5-2-6-10-26/h1-10,13-22H,11-12H2/b29-21+,30-22+

Standard InChI Key:  JUFAZSABJKCEDA-VFIVCBTMSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Penicillium citrinum (522 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium oxysporum (3998 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

Biocomponents

Calculated Properties

Molecular Weight: 388.51Molecular Weight (Monoisotopic): 388.1939AlogP: 6.97#Rotatable Bonds: 7
Polar Surface Area: 24.72Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 3.27CX LogP: 8.26CX LogD: 8.26
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.31Np Likeness Score: -0.50

References

1. Siddiqui IR, Singh PK, Singh J, Singh J..  (2003)  Synthesis and fungicidal activity of novel 4,4'-bis(2' '-aryl-5' '-methyl/unsubstituted-4' '-oxo-thiazolidin-3' '-yl) bibenzyl.,  51  (24): [PMID:14611172] [10.1021/jf0342324]

Source