(1E,1'E)-diethyl-2,2'-((((2-((4-(4-ethylphenoxy)phenyl)carbamoyl)-1,4-phenylene)bis(methylene))bis(oxy))bis(4,1-phenylene))diethenesulfonate

ID: ALA4102541

PubChem CID: 137657281

Max Phase: Preclinical

Molecular Formula: C43H43NO10S2

Molecular Weight: 797.95

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc(CC)cc4)cc3)c2)cc1

Standard InChI: InChI=1S/C43H43NO10S2/c1-4-32-8-21-40(22-9-32)54-41-23-15-37(16-24-41)44-43(45)42-29-35(30-50-38-17-10-33(11-18-38)25-27-55(46,47)52-5-2)7-14-36(42)31-51-39-19-12-34(13-20-39)26-28-56(48,49)53-6-3/h7-29H,4-6,30-31H2,1-3H3,(H,44,45)/b27-25+,28-26+

Standard InChI Key: BSCXEBXTROAYBW-NBHCHVEOSA-N

Molfile:

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M  END

Associated Targets(Human)

PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)

Discover Target: PTPN2

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

PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)

Discover Target: PTPN1

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

PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)

Discover Target: PTPN11

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

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

Calculated Properties

Molecular Weight: 797.95	Molecular Weight (Monoisotopic): 797.2328	AlogP: 9.13	#Rotatable Bonds: 19
Polar Surface Area: 143.53	Molecular Species: NEUTRAL	HBA: 10	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 8.93	CX LogD: 8.93
Aromatic Rings: 5	Heavy Atoms: 56	QED Weighted: 0.08	Np Likeness Score: -0.61

References

1. Yang F, Xie F, Zhang Y, Xia Y, Liu W, Jiang F, Lam C, Qiao Y, Xie D, Li J, Fu L.. (2017) Y-shaped bis-arylethenesulfonic acid esters: Potential potent and membrane permeable protein tyrosine phosphatase 1B inhibitors., 27 (10): [PMID:28372909] [10.1016/j.bmcl.2017.03.060]

(1E,1'E)-diethyl-2,2'-((((2-((4-(4-ethylphenoxy)phenyl)carbamoyl)-1,4-phenylene)bis(methylene))bis(oxy))bis(4,1-phenylene))diethenesulfonate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source