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ID: ALA2252834
Max Phase: Preclinical
Molecular Formula: C20H16Cl2N2O4
Molecular Weight: 419.26
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(OC)cc3)=C(Cl)C2=O)cc1
Standard InChI: InChI=1S/C20H16Cl2N2O4/c1-27-13-7-3-11(4-8-13)23-17-15(21)20(26)18(16(22)19(17)25)24-12-5-9-14(28-2)10-6-12/h3-10,23-24H,1-2H3
Standard InChI Key: MVLKRVADQLKKGD-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: 419.26Molecular Weight (Monoisotopic): 418.0487AlogP: 4.28#Rotatable Bonds: 6Polar Surface Area: 76.66Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 10.83CX Basic pKa: CX LogP: 3.32CX LogD: 3.32Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.68Np Likeness Score: -0.33
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 ]
