2,5-Di(aziridin-1-yl)-3-[5-(5-(piperidine-1-carbonyl)thiophen-2-yl)isoxazol-3-yl]cyclohexa-2,5-diene-1,4-dione

ID: ALA3809027

PubChem CID: 127045360

Max Phase: Preclinical

Molecular Formula: C23H22N4O4S

Molecular Weight: 450.52

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1C=C(N2CC2)C(=O)C(c2cc(-c3ccc(C(=O)N4CCCCC4)s3)on2)=C1N1CC1

Standard InChI:  InChI=1S/C23H22N4O4S/c28-16-13-15(25-8-9-25)22(29)20(21(16)26-10-11-26)14-12-17(31-24-14)18-4-5-19(32-18)23(30)27-6-2-1-3-7-27/h4-5,12-13H,1-3,6-11H2

Standard InChI Key:  VJDBPMNMXJMKIE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA3809027

    ---

Associated Targets(Human)

A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Raoultella planticola (618 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Micrococcus luteus (7463 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
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 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: 450.52Molecular Weight (Monoisotopic): 450.1362AlogP: 2.41#Rotatable Bonds: 5
Polar Surface Area: 86.50Molecular Species: NEUTRALHBA: 8HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.04CX LogD: 2.04
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.51Np Likeness Score: -0.93

References

1. Swapnaja KJ, Yennam S, Chavali M, Poornachandra Y, Kumar CG, Muthusamy K, Jayaraman VB, Arumugam P, Balasubramanian S, Sriram KK..  (2016)  Design, synthesis and biological evaluation of diaziridinyl quinone isoxazole hybrids.,  117  [PMID:27089214] [10.1016/j.ejmech.2016.03.042]

Source