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ID: ALA2252836
Max Phase: Preclinical
Molecular Formula: C18H10Cl4N2O2
Molecular Weight: 428.10
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)C(Cl)=C1Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C18H10Cl4N2O2/c19-9-1-5-11(6-2-9)23-15-13(21)18(26)16(14(22)17(15)25)24-12-7-3-10(20)4-8-12/h1-8,23-24H
Standard InChI Key: FLNHWDJABIAAFK-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 428.10Molecular Weight (Monoisotopic): 425.9496AlogP: 5.57#Rotatable Bonds: 4Polar Surface Area: 58.20Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 10.66CX Basic pKa: CX LogP: 4.84CX LogD: 4.84Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.63Np Likeness Score: -0.48
References 1. Mozaina K, Cantrell CL, Mims AB, Lax AR, Tellez MR, Osbrink WL.. (2008) Activity of 1,4-benzoquinones against formosan subterranean termites (Coptotermes formosanus)., 56 (11): [PMID:18461966 ] [10.1021/jf800331r ] 2. 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 ]
