S4 - ≥99%(HPLC) , CAS No.1330061-67-0

CAS: 1330061-67-0 Cat. No.: S287315 Fórmula: C₁₅H₁₇N₃O₄S Peso molecular: 335.38 PubChem CID: 53342705

GRADE & PURITY ≥99%(HPLC)

Synonyms

4-[[[(3,5-Dimethylphenyl)amino]carbonyl]amino]phenyl sulfamate | 4-[[[(3,5-Dimethylphenyl)amino]carbonyl]amino]phenyl sulfamic acid ester | 4-[(3,5-Dimethylphenyl)ureido]phenyl sulfamate | 4-(3′-(3″,5″-Dimethylphenyl)ureido)phenyl sulfamate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

product description：

High affinity and selective CA IX and CA XII inhibitor (Ki values are 2, 7, 547 and 5600 nM for CA XII, IX, II and I, respectively). Inhibits migration and proliferation of breast cancer cells in vitro. Inhibits lung metastasis in mice bearing breast tumor xenografts, without affecting primary tumor.

Specifications

Sinónimos

4-[[[(3,5-Dimethylphenyl)amino]carbonyl]amino]phenyl sulfamate | 4-[[[(3,5-Dimethylphenyl)amino]carbonyl]amino]phenyl sulfamic acid ester | 4-[(3,5-Dimethylphenyl)ureido]phenyl sulfamate | 4-(3′-(3″,5″-Dimethylphenyl)ureido)phenyl sulfamate

Especificações e pureza

≥99%(HPLC)

Mecanismos bioquímicos e fisiológicos

High affinity and selective CA IX and CA XII inhibitor (Kivalues are 2, 7, 547 and 5600 nM for CA XII, IX, II and I, respectively). Inhibits migration and proliferation of breast cancer cellsin vitro. Inhibits lung metastasis in mice bearing breast tumor

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥99%(HPLC)

Nomes e identificadores

• Pubchem Sid: 528767010
• Sorrisos canónicos: CC1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)OS(=O)(=O)N)C
• IUPAC Name: [4-[(3,5-dimethylphenyl)carbamoylamino]phenyl] sulfamate
• InChIKey: HGVHSNXRZYOTPD-UHFFFAOYSA-N
• INCHI: 1S/C15H17N3O4S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22-23(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)
• SMILES isoméricas: CC1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)OS(=O)(=O)N)C
• PubChem CID: 53342705
• Peso molecular: 335.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: m-Xylenes Phenoxy compounds Organic sulfuric acids and derivatives Ureas Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Phenoxy compound - M-xylene - Xylene - Organic sulfuric acid or derivatives - Urea - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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

Alvos associados (humanos)

CA2 Tclin Carbonic anhydrase 2 (2 Activities)

Discover Target: CA2

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

CA12 Tclin Carbonic anhydrase 12 (3 Activities)

Discover Target: CA12

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

CA9 Tclin Carbonic anhydrase 9 (3 Activities)

Discover Target: CA9

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

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

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

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

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

HT-29 (80576 Activities)

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

MCF-10A (2462 Activities)

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

MCF7 (126967 Activities)

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

MDA-MB-361 (612 Activities)

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

RT-112 (346 Activities)

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

SK-BR-3 (5175 Activities)

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

ZR-75-1 (953 Activities)

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

HCT-116 (91556 Activities)

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

MDA-MB-231 (73002 Activities)

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

FTC-133 (157 Activities)

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 33.54, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 6.71, Max Conc. mM: 20
• Peso molecular: 335.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 335.094 Da
• Monoisotopic Mass: 335.094 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 487.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referências

1. Narmadha Manoranjan, Feng Zhang, Zhenyi Wang, Yanping Dong, Wangxi Fang, Yatao Zhang, Yuzhang Zhu, Jian Jin.  (2020)  A Single-Walled Carbon Nanotube/Covalent Organic Framework Nanocomposite Ultrathin Membrane with High Organic Solvent Resistance for Molecule Separation.  ACS Applied Materials & Interfaces,      [PMID:33169985] [10.1021/acsami.0c14825]