7-(4-Bromophenyl)isoquinoline-1,3(2H, 4H)-dione

ID: ALA3792592

Chembl Id: CHEMBL3792592

PubChem CID: 122483590

Max Phase: Preclinical

Molecular Formula: C15H10BrNO2

Molecular Weight: 316.15

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1Cc2ccc(-c3ccc(Br)cc3)cc2C(=O)N1

Standard InChI:  InChI=1S/C15H10BrNO2/c16-12-5-3-9(4-6-12)10-1-2-11-8-14(18)17-15(19)13(11)7-10/h1-7H,8H2,(H,17,18,19)

Standard InChI Key:  ZWPVBTITZFCTNU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3792592

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Associated Targets(Human)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (864 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: 316.15Molecular Weight (Monoisotopic): 314.9895AlogP: 2.93#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: 7.91CX Basic pKa: CX LogP: 3.09CX LogD: 2.96
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.82Np Likeness Score: -0.31

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