2-(4-methoxyphenyl)-5-(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)-1,3,4-oxadiazole

ID: ALA3099517

PubChem CID: 72947283

Max Phase: Preclinical

Molecular Formula: C25H20N4O2

Molecular Weight: 408.46

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc(-c3c(-c4ccccc4)nn(-c4ccccc4)c3C)o2)cc1

Standard InChI:  InChI=1S/C25H20N4O2/c1-17-22(25-27-26-24(31-25)19-13-15-21(30-2)16-14-19)23(18-9-5-3-6-10-18)28-29(17)20-11-7-4-8-12-20/h3-16H,1-2H3

Standard InChI Key:  UGQHHEYONMSNCG-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Fusarium verticillioides (912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium oxysporum (3998 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus niger (16508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus flavus (8875 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella pneumoniae (43867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus cereus (7522 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: 408.46Molecular Weight (Monoisotopic): 408.1586AlogP: 5.57#Rotatable Bonds: 5
Polar Surface Area: 65.97Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 1.31CX LogP: 5.17CX LogD: 5.17
Aromatic Rings: 5Heavy Atoms: 31QED Weighted: 0.38Np Likeness Score: -1.15

References

1. Ningaiah S, Bhadraiah UK, Doddaramappa SD, Keshavamurthy S, Javarasetty C..  (2014)  Novel pyrazole integrated 1,3,4-oxadiazoles: synthesis, characterization and antimicrobial evaluation.,  24  (1): [PMID:24316123] [10.1016/j.bmcl.2013.11.029]

Source