STAT3-IN-1 - 10mM in DMSO , CAS No.2059952-75-7

CAS: 2059952-75-7 Cat. No.: S422501 분자식: C₂₈H₂₉NO₆ 분자량: 475.53 PubChem CID: 134130166

등급 & 순도 10mM in DMSO

Synonyms

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

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

사양

동의어

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

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

4.986

HBD 수

1

회전 가능한 결합

10

이름과 식별자

Pubchem Sid

528767211

정식 스마일

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+

이성체 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

분자량

475.53

관련 대상(인간)

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

관련 대상(비인간)

Mus musculus (284745 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• DMSO(mg/mL) 최대 용해도: 95
• DMSO(mM) 최대 용해도: 199.777090824974
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 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