Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

2-methoxyethyl 2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)acrylate

ID: ALA3393162

PubChem CID: 2345934

Max Phase: Preclinical

Molecular Formula: C13H11Br2NO4

Molecular Weight: 405.04

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COCCOC(=O)/C(C#N)=C/c1cc(Br)cc(Br)c1O

Standard InChI:  InChI=1S/C13H11Br2NO4/c1-19-2-3-20-13(18)9(7-16)4-8-5-10(14)6-11(15)12(8)17/h4-6,17H,2-3H2,1H3/b9-4+

Standard InChI Key:  RCZMSNIYQLSFRT-RUDMXATFSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941    3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538    4.3502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9336    3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    5.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4855    8.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4838    9.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  3  0
  9 11  1  0
 10 13  2  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
M  END

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

The page will load shortly, Thanks for your patience!
MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

The page will load shortly, Thanks for your patience!
Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 405.04Molecular Weight (Monoisotopic): 402.9055AlogP: 3.01#Rotatable Bonds: 5
Polar Surface Area: 79.55Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 6.11CX Basic pKa: CX LogP: 3.51CX LogD: 2.26
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.35Np Likeness Score: -0.75

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