allyl 3-(3-bromo-4-methoxyphenyl)-2-cyanoacrylate

ID: ALA3393163

Chembl Id: CHEMBL3393163

PubChem CID: 8314141

Max Phase: Preclinical

Molecular Formula: C14H12BrNO3

Molecular Weight: 322.16

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C=CCOC(=O)/C(C#N)=C/c1ccc(OC)c(Br)c1

Standard InChI:  InChI=1S/C14H12BrNO3/c1-3-6-19-14(17)11(9-16)7-10-4-5-13(18-2)12(15)8-10/h3-5,7-8H,1,6H2,2H3/b11-7+

Standard InChI Key:  XXJILVMPYXQLGF-YRNVUSSQSA-N

Associated Targets(Human)

PTP4A3 Tchem Protein-tyrosine phosphatase 4A3 (173 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTP4A2 Tchem Protein tyrosine phosphatase type IVA 2 (36 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTP4A1 Tchem Protein tyrosine phosphatase type IVA 1 (47 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: 322.16Molecular Weight (Monoisotopic): 321.0001AlogP: 3.09#Rotatable Bonds: 5
Polar Surface Area: 59.32Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.67CX LogD: 3.67
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.36Np Likeness Score: -0.55

References

1. Hoeger B, Diether M, Ballester PJ, Köhn M..  (2014)  Biochemical evaluation of virtual screening methods reveals a cell-active inhibitor of the cancer-promoting phosphatases of regenerating liver.,  88  [PMID:25159123] [10.1016/j.ejmech.2014.08.060]

Source