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

ID: ALA3793872

Chembl Id: CHEMBL3793872

PubChem CID: 122483625

Max Phase: Preclinical

Molecular Formula: C15H10ClNO2

Molecular Weight: 271.70

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1Cc2cc(-c3ccc(Cl)cc3)ccc2C(=O)N1

Standard InChI:  InChI=1S/C15H10ClNO2/c16-12-4-1-9(2-5-12)10-3-6-13-11(7-10)8-14(18)17-15(13)19/h1-7H,8H2,(H,17,18,19)

Standard InChI Key:  BEGONPMARCFCSU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3793872

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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: 271.70Molecular Weight (Monoisotopic): 271.0400AlogP: 2.82#Rotatable Bonds: 1
Polar Surface Area: 46.17Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 7.93CX Basic pKa: CX LogP: 2.92CX LogD: 2.80
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.81Np Likeness Score: -0.52

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