STAT3-IN-1 - ≥98% , CAS No.2059952-75-7

CAS: 2059952-75-7 Cat. No.: S412567 Molecular Weight: 475.53 PubChem CID: 134130166

GRADE & PURITY ≥98%

Synonyms

2-​Propenamide,N-​[4-​[(1E)​-​2-​(3,​5-​dimethoxyphenyl)​ethenyl]​phenyl]​-​3-​(3,​4,​5-​trimethoxyphenyl)​-​,(2E)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

STAT3-IN-1 (compound 7d) is an excellent, selective and orally active inhibitor ofSTAT3with IC50 of 1.82 μM and 2.14 μM in HT29 and MDA-MB 231 cells, respectively. STAT3-IN-1 inducesapoptosisof tumor cells.

Targets

STAT3 (in HT29 cells); STAT3 (in MDA-MB 231 cells) 1.82 μM; 2.14 μM

Specifications

Synonyms

2-​Propenamide, N-​[4-​[(1E)​-​2-​(3, ​5-​dimethoxyphenyl)​ethenyl]​phenyl]​-​3-​(3, ​4, ​5-​trimethoxyphenyl)​-​, (2E)​-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

STAT3-IN-1 (compound 7d) is an excellent, selective and orally active inhibitor of STAT3 with IC50 of 1.82 μM and 2.14 μM in HT29 and MDA-MB 231 cells, respectively. STAT3-IN-1 induces apoptosis of tumor cells.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

• ALogP: 4.986
• HBD Count: 1
• Rotatable Bond: 10

Names and Identifiers

• Pubchem Sid: 504773145
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773145
• Canonical Smiles: COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)NC(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC)OC
• IUPAC Name: (E)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• InChIKey: KOZAEBHIXYBHKA-FCXQYMQBSA-N
• INCHI: 1S/C28H29NO6/c1-31-23-14-20(15-24(18-23)32-2)7-6-19-8-11-22(12-9-19)29-27(30)13-10-21-16-25(33-3)28(35-5)26(17-21)34-4/h6-18H,1-5H3,(H,29,30)/b7-6+,13-10+
• Isomeric SMILES: COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)NC(=O)/C=C/C3=CC(=C(C(=C3)OC)OC)OC)OC
• PubChem CID: 134130166
• Molecular Weight: 475.53

Associated Targets(Human)

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

Discover Target: SRC

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

STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)

Discover Target: STAT3

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

MDA-MB-231 (73002 Activities)

Explore this target

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 95 mg/mL (199.77 mM); Ethanol: 5 mg/mL (10.51 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 95
• DMSO(mM) Max Solubility: 199.777090824974
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 475.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 475.199 Da
• Monoisotopic Mass: 475.199 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 663.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1