(1E,2Z,3E)-1-(Piperidin-1-yl)-1-(phenylhydrazono)-2-[(3-methylbenzofuran-2-oyl)hydrazono]-4-phenylbut-3-ene

ID: ALA1081316

PubChem CID: 44613828

Max Phase: Preclinical

Molecular Formula: C31H31N5O2

Molecular Weight: 505.62

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)N/N=C(/C=C/c2ccccc2)C(=N/Nc2ccccc2)\N2CCCCC2)oc2ccccc12

Standard InChI:  InChI=1S/C31H31N5O2/c1-23-26-17-9-10-18-28(26)38-29(23)31(37)35-33-27(20-19-24-13-5-2-6-14-24)30(36-21-11-4-12-22-36)34-32-25-15-7-3-8-16-25/h2-3,5-10,13-20,32H,4,11-12,21-22H2,1H3,(H,35,37)/b20-19+,33-27-,34-30+

Standard InChI Key:  NGDQVUQMTBVOSY-RRZVUMFUSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Aspergillus fumigatus (16427 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Syncephalastrum racemosum (262 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Geotrichum candidum (421 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 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: 505.62Molecular Weight (Monoisotopic): 505.2478AlogP: 6.45#Rotatable Bonds: 7
Polar Surface Area: 82.23Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.49CX Basic pKa: 5.12CX LogP: 7.05CX LogD: 7.05
Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.17Np Likeness Score: -0.73

References

1. Abdel-Aziz HA, Mekawey AA..  (2009)  Stereoselective synthesis and antimicrobial activity of benzofuran-based (1E)-1-(piperidin-1-yl)-N2-arylamidrazones.,  44  (12): [PMID:19782439] [10.1016/j.ejmech.2009.09.002]

Source