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

ID: ALA4066472

PubChem CID: 137633197

Max Phase: Preclinical

Molecular Formula: C41H37BrClNO10S2

Molecular Weight: 883.24

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(Br)cc4Cl)cc3)c2)cc1

Standard InChI: InChI=1S/C41H37BrClNO10S2/c1-3-52-55(46,47)23-21-29-6-14-35(15-7-29)50-27-31-5-10-32(28-51-36-16-8-30(9-17-36)22-24-56(48,49)53-4-2)38(25-31)41(45)44-34-12-18-37(19-13-34)54-40-20-11-33(42)26-39(40)43/h5-26H,3-4,27-28H2,1-2H3,(H,44,45)/b23-21+,24-22+

Standard InChI Key: FOVKVHAIGLVLBH-MBALSZOMSA-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: 883.24	Molecular Weight (Monoisotopic): 881.0731	AlogP: 9.98	#Rotatable Bonds: 18
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: 9.35	CX LogD: 9.35
Aromatic Rings: 5	Heavy Atoms: 56	QED Weighted: 0.08	Np Likeness Score: -0.73

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-bromo-2-chlorophenoxy)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