A 286982 - Moligand™, ≥98% , Inhibitor of integrin αLβ2, CAS No.280749-17-9, Inhibitor of integrin αLβ2

CAS: 280749-17-9 Cat. No.: A288284 분자식: C₂₄H₂₇N₃O₄S 분자량: 453.55

등급 & 순도 Moligand™, ≥98%

Synonyms

A286982 | A899560 | UNII-5I8WFS075A | BDBM50092956 | F77491 | A 286,982 | (2E)-1-(4-Acetyl-1-piperazinyl)-3-[4-[[2-(1-methylethyl)phenyl]thio]-3-nitrophenyl]-2-propen-1-one | A286982 | A-286982 | cid_108661 | GTPL6592 | A 286982 | 1-(4-Acetyl-piperazin-1-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

사양

동의어

A286982 | A899560 | UNII-5I8WFS075A | BDBM50092956 | F77491 | A 286,982 | (2E)-1-(4-Acetyl-1-piperazinyl)-3-[4-[[2-(1-methylethyl)phenyl]thio]-3-nitrophenyl]-2-propen-1-one | A286982 | A-286982 | cid_108661 | GTPL6592 | A 286982 | 1-(4-Acetyl-piperazin-1-

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

Potent inhibitor of the LFA-1/ICAM-1 interaction (IC50values are 44 and 35 nM in LFA-1/ICAM-1 binding and LFA-1-mediated cell adhesion assays respectively).Lymphocyte function-associated antigen-1 (LFA-1) is a member of the leukocyte integrin family, whic

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of integrin αLβ2

순수함

≥98%

이름과 식별자

Pubchem Sid

528762966

정식 스마일

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C=CC(=O)N3CCN(CC3)C(=O)C)[N+](=O)[O-]

IUPAC Name

(E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one

InChIKey

HTGGAYLWTDOFDK-PKNBQFBNSA-N

INCHI

1S/C24H27N3O4S/c1-17(2)20-6-4-5-7-22(20)32-23-10-8-19(16-21(23)27(30)31)9-11-24(29)26-14-12-25(13-15-26)18(3)28/h4-11,16-17H,12-15H2,1-3H3/b11-9+

이성체 SMILES

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)/C=C/C(=O)N3CCN(CC3)C(=O)C)[N+](=O)[O-]

분자량

453.55

Reaxy-Rn

19179792

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19179792&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Cinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Diarylthioethers Cumenes Phenylpropanes Nitrobenzenes Thiophenol ethers Styrenes Nitroaromatic compounds Piperazines Tertiary carboxylic acid amides Acetamides Sulfenyl compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organonitrogen compounds Organic salts Carbonyl compounds Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid or derivatives - Diarylthioether - Cumene - Nitrobenzene - Phenylpropane - Aryl thioether - Nitroaromatic compound - Styrene - Thiophenol ether - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Tertiary carboxylic acid amide - Acetamide - C-nitro compound - Organic nitro compound - Carboxamide group - Sulfenyl compound - Thioether - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

ITGB2 Tclin Integrin beta-2 (0 Activities)

Discover Target: ITGB2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ICAM1 Tchem Intercellular adhesion molecule 1 (1 Activities)

Discover Target: ICAM1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ITGAL Tclin Integrin alpha-L (1 Activities)

Discover Target: ITGAL

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ITGAL Tclin Leukocyte adhesion glycoprotein LFA-1 alpha (170 Activities)

Discover Target: ITGAL

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

ICAM1 Tchem Intercellular adhesion molecule-1 (260 Activities)

Discover Target: ICAM1

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

관련 대상(비인간)

Rattus norvegicus (775804 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

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 45.35, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 22.68, Max Conc. mM: 50；DMF: 30 mg/ml
• 분자량: 453.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 453.172 Da
• Monoisotopic Mass: 453.172 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 700.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1