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allyl 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoacrylate

ID: ALA3393161

Chembl Id: CHEMBL3393161

PubChem CID: 8314136

Max Phase: Preclinical

Molecular Formula: C16H16BrNO4

Molecular Weight: 366.21

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=CCOC(=O)/C(C#N)=C/c1cc(Br)c(OCC)c(OC)c1

Standard InChI: InChI=1S/C16H16BrNO4/c1-4-6-22-16(19)12(10-18)7-11-8-13(17)15(21-5-2)14(9-11)20-3/h4,7-9H,1,5-6H2,2-3H3/b12-7+

Standard InChI Key: VDSUWCLDZMJWKJ-KPKJPENVSA-N

Parent:

ALA3393161
prop-2-enyl (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate

PTP4A3 Tchem Protein-tyrosine phosphatase 4A3 (173 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTP4A2 Tchem Protein tyrosine phosphatase type IVA 2 (36 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTP4A1 Tchem Protein tyrosine phosphatase type IVA 1 (47 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 366.21	Molecular Weight (Monoisotopic): 365.0263	AlogP: 3.49	#Rotatable Bonds: 7
Polar Surface Area: 68.55	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.87	CX LogD: 3.87
Aromatic Rings: 1	Heavy Atoms: 22	QED Weighted: 0.32	Np Likeness Score: -0.60

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(1):