6-(3-Acetylphenyl)isoquinoline-1,3(2H,4H)-dione

ID: ALA3792520

Chembl Id: CHEMBL3792520

PubChem CID: 122483585

Max Phase: Preclinical

Molecular Formula: C17H13NO3

Molecular Weight: 279.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)c1cccc(-c2ccc3c(c2)CC(=O)NC3=O)c1

Standard InChI:  InChI=1S/C17H13NO3/c1-10(19)11-3-2-4-12(7-11)13-5-6-15-14(8-13)9-16(20)18-17(15)21/h2-8H,9H2,1H3,(H,18,20,21)

Standard InChI Key:  SNVNIHDCYLBJRZ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3792520

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Associated Targets(Human)

TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 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: 279.30Molecular Weight (Monoisotopic): 279.0895AlogP: 2.37#Rotatable Bonds: 2
Polar Surface Area: 63.24Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 7.93CX Basic pKa: CX LogP: 1.88CX LogD: 1.76
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.68Np Likeness Score: -0.38

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]

Source