(4E)-4-[(5-bromo-2-furyl)methylene]-1-(4-iodophenyl)pyrazolidine-3,5-dione

ID: ALA4063743

Chembl Id: CHEMBL4063743

PubChem CID: 17986424

Max Phase: Preclinical

Molecular Formula: C14H8BrIN2O3

Molecular Weight: 459.04

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1NN(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(Br)o1

Standard InChI:  InChI=1S/C14H8BrIN2O3/c15-12-6-5-10(21-12)7-11-13(19)17-18(14(11)20)9-3-1-8(16)2-4-9/h1-7H,(H,17,19)/b11-7+

Standard InChI Key:  CHXVQLIBHFWVNX-YRNVUSSQSA-N

Associated Targets(Human)

PTPRO Tbio Receptor-type tyrosine-protein phosphatase O (15 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: 459.04Molecular Weight (Monoisotopic): 457.8763AlogP: 3.11#Rotatable Bonds: 2
Polar Surface Area: 62.55Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 6.26CX Basic pKa: CX LogP: 2.89CX LogD: 2.13
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.43Np Likeness Score: -1.94

References

1.  (2011)  GLEPP-1 inhibitors in the treatment of autoimmune and/or inflammatory disorders, 

Source