2,5-Bis(2'-chloroanilino)-3,6-dichloro-1,4-benzoquinone

ID: ALA2261737

Chembl Id: CHEMBL2261737

Cas Number: 67620-11-5

PubChem CID: 265742

Max Phase: Preclinical

Molecular Formula: C18H10Cl4N2O2

Molecular Weight: 428.10

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1C(Cl)=C(Nc2ccccc2Cl)C(=O)C(Cl)=C1Nc1ccccc1Cl

Standard InChI:  InChI=1S/C18H10Cl4N2O2/c19-9-5-1-3-7-11(9)23-15-13(21)18(26)16(14(22)17(15)25)24-12-8-4-2-6-10(12)20/h1-8,23-24H

Standard InChI Key:  CIRMEUSNPBMFOU-UHFFFAOYSA-N

Associated Targets(non-human)

Aspergillus flavus (8875 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rhizopus arrhizus (810 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus niger (16508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Paracoccus denitrificans (29 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas syringae (110 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella aerogenes (4963 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 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: 428.10Molecular Weight (Monoisotopic): 425.9496AlogP: 5.57#Rotatable Bonds: 4
Polar Surface Area: 58.20Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.35CX Basic pKa: CX LogP: 4.84CX LogD: 4.84
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.63Np Likeness Score: -0.57

References

1. Kumar Batra M, Batra C, Ojha KG.  (2008)  Nontraditional approaches to the synthesis of some biologically active substituted p-benzoquinones,  17  (9): [10.1007/s00044-008-9101-8]

Source