STX64 - 10mM in DMSO , Steryl-sulfatase inhibitor, CAS No.288628-05-7, Steryl-sulfatase inhibitor

CAS: 288628-05-7 Cat. No.: S423014 Fórmula: C₁₄H₁₅NO₅S Peso molecular: 309.34 PubChem CID: 5287541

GRAU & PUREZA 10mM in DMSO

Synonyms

UNII-366037O6O7 | BCP29882 | BDBM13058 | 667 coumate | D09915 | IROSUSTAT [INN] | STX64;BN83495;667-Coumate | Sulfamic acid, 6,7,8,9,10,11-hexahydro-6-oxobenzo(b)cyclohepta(d)pyran-3-yl ester | 6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-3-yl sulfam

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

STX64 is a potent tricylic coumarin-based sulfamate that irreversibly inhibits STS activity . Estrone and DHEA are formed by this sulfatase pathway and can be converted to steroids (estradiol and androstenediol, respectively), which have potent estrogenic properties.

Especificações

Sinónimos

UNII-366037O6O7 | BCP29882 | BDBM13058 | 667 coumate | D09915 | IROSUSTAT [INN] | STX64;BN83495;667-Coumate | Sulfamic acid, 6,7,8,9,10,11-hexahydro-6-oxobenzo(b)cyclohepta(d)pyran-3-yl ester | 6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-3-yl sulfam

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

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

Tipo de ação

INHIBITOR

Mecanismo de ação

Steryl-sulfatase inhibitor

Propriedades do produto

ALogP

2.3

Nomes e identificadores

Pubchem Sid

528767219

Sorrisos canónicos

C1CCC2=C(CC1)C(=O)OC3=C2C=CC(=C3)OS(=O)(=O)N

IUPAC Name

(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl) sulfamate

InChIKey

DSLPMJSGSBLWRE-UHFFFAOYSA-N

INCHI

1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)

SMILES isoméricas

C1CCC2=C(CC1)C(=O)OC3=C2C=CC(=C3)OS(=O)(=O)N

WGK Alemanha

3

PubChem CID

5287541

Peso molecular

309.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Cycloheptapyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Cycloheptapyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloheptapyrans
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Pyranones and derivatives Benzenoids Organic sulfuric acids and derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Cycloheptapyran - Benzopyran - 1-benzopyran - Pyranone - Pyran - Benzenoid - Organic sulfuric acid or derivatives - Heteroaromatic compound - Lactone - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cycloheptapyrans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a pyran. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.
• 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)

CA5A Tclin Carbonic anhydrase 5A, mitochondrial (1 Activities)

Discover Target: CA5A

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

CA5B Tclin Carbonic anhydrase 5B, mitochondrial (1 Activities)

Discover Target: CA5B

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

CA6 Tclin Carbonic anhydrase 6 (1 Activities)

Discover Target: CA6

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

CA2 Tclin Carbonic anhydrase 2 (2 Activities)

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

CA4 Tclin Carbonic anhydrase 4 (1 Activities)

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

CA12 Tclin Carbonic anhydrase 12 (1 Activities)

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

CA14 Tclin Carbonic anhydrase 14 (1 Activities)

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

CA9 Tclin Carbonic anhydrase 9 (1 Activities)

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

CA7 Tclin Carbonic anhydrase 7 (1 Activities)

Discover Target: CA7

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

CYP19A1 Tclin Aromatase (2 Activities)

Discover Target: CYP19A1

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

STS Tchem Steryl-sulfatase (16 Activities)

Discover Target: STS

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

CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

Discover Target: CYP19A1

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

CA3 Tclin Carbonic anhydrase III (753 Activities)

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

CA6 Tclin Carbonic anhydrase VI (993 Activities)

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

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

CA5B Tclin Carbonic anhydrase VB (957 Activities)

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

CA5A Tclin Carbonic anhydrase VA (1168 Activities)

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

CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

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

STS Tchem Steryl-sulfatase (1865 Activities)

Discover Target: STS

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

HSD17B1 Tchem Estradiol 17-beta-dehydrogenase 1 (2224 Activities)

Discover Target: HSD17B1

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

HSD17B2 Tchem Estradiol 17-beta-dehydrogenase 2 (1671 Activities)

Discover Target: HSD17B2

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

T47D (39041 Activities)

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

Alvos associados (não humanos)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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

Ca13 Carbonic anhydrase XIII (322 Activities)

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

CA4 Carbonic anhydrase IV (1713 Activities)

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

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

RAW264.7 (28094 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

• Peso molecular: 309.340 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 309.067 Da
• Monoisotopic Mass: 309.067 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 562.000
• 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