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6-(2,6-Dimethoxyphenyl)isoquinoline-1,3(2H,4H)-dione ID: ALA3794517
Chembl Id: CHEMBL3794517
PubChem CID: 122483594
Max Phase: Preclinical
Molecular Formula: C17H15NO4
Molecular Weight: 297.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc(OC)c1-c1ccc2c(c1)CC(=O)NC2=O
Standard InChI: InChI=1S/C17H15NO4/c1-21-13-4-3-5-14(22-2)16(13)10-6-7-12-11(8-10)9-15(19)18-17(12)20/h3-8H,9H2,1-2H3,(H,18,19,20)
Standard InChI Key: GJMDKGZTELUYAI-UHFFFAOYSA-N
Associated Targets(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
Calculated Properties Molecular Weight: 297.31Molecular Weight (Monoisotopic): 297.1001AlogP: 2.18#Rotatable Bonds: 3Polar Surface Area: 64.63Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.89CX Basic pKa: ┄CX LogP: 2.01CX LogD: 1.87Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.88Np Likeness Score: -0.01
References 1. Kankanala J, Marchand C, Abdelmalak M, Aihara H, Pommier Y, Wang Z.. (2016) Isoquinoline-1,3-diones as Selective Inhibitors of Tyrosyl DNA Phosphodiesterase II (TDP2)., 59 (6): [PMID:26910725 ] [10.1021/acs.jmedchem.5b01973 ]