HhAntag - ≥98% , CAS No.496794-70-8

CAS: 496794-70-8 Cat. No.: H126037 Fórmula: C₂₄H₂₃ClN₄O₃ Peso molecular: 450.92

GRAU & PUREZA ≥98%

Synonyms

N-(4-chloro-3-(5-(dimethylamino)-1H-benzo[d]imidazol-2-yl)phenyl)-3,5-dimethoxybenzamide | SCHEMBL2157955 | Hh-Antag; Hh Antag;GLI1-mediated transcription inhibitor | N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-3,5-dimethoxybenzamide | F

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

HhAntag is a small molecule inhibitor of GLI1-mediated transcription, an essential down-stream element of the Hedgehog (Hh) pathway; antitumor agent.

Especificações

Sinónimos

N-(4-chloro-3-(5-(dimethylamino)-1H-benzo[d]imidazol-2-yl)phenyl)-3,5-dimethoxybenzamide | SCHEMBL2157955 | Hh-Antag; Hh Antag;GLI1-mediated transcription inhibitor | N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-3,5-dimethoxybenzamide | F

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

A small molecule inhibitor of GLI1-mediated transcription, an essential down-stream element of the Hedgehog (Hh) pathway. Antitumor agent.

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

≥98%

Nomes e identificadores

Sorrisos canónicos

CN(C)C1=CC2=C(C=C1)N=C(N2)C3=C(C=CC(=C3)NC(=O)C4=CC(=CC(=C4)OC)OC)Cl

IUPAC Name

N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-3,5-dimethoxybenzamide

InChIKey

UBHJFPVTEATUFS-UHFFFAOYSA-N

INCHI

1S/C24H23ClN4O3/c1-29(2)16-6-8-21-22(12-16)28-23(27-21)19-11-15(5-7-20(19)25)26-24(30)14-9-17(31-3)13-18(10-14)32-4/h5-13H,1-4H3,(H,26,30)(H,27,28)

SMILES isoméricas

CN(C)C1=CC2=C(C=C1)N=C(N2)C3=C(C=CC(=C3)NC(=O)C4=CC(=CC(=C4)OC)OC)Cl

Peso molecular

450.92

Reaxy-Rn

22058964

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22058964&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Benzanilides Phenylimidazoles Dimethoxybenzenes Benzamides Phenoxy compounds Anisoles Dialkylarylamines Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - Benzanilide - Aromatic anilide - 2-phenylimidazole - Dimethoxybenzene - M-dimethoxybenzene - Benzamide - Benzoic acid or derivatives - Methoxybenzene - Anisole - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azole - Imidazole - Amino acid or derivatives - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl 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)

GLI1 Tchem Zinc finger protein GLI1 (201 Activities)

Discover Target: GLI1

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

Alvos associados (não humanos)

C3H 10T1/2 (488 Activities)

Explore this target

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

Shh Sonic hedgehog protein (356 Activities)

Discover Target: Shh

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: insoluble in H2O; ≥13.3 mg/mL in DMSO; ≥52.3 mg/mL in EtOH with gentle warming
• Peso molecular: 450.900 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 450.146 Da
• Monoisotopic Mass: 450.146 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 626.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 496794-70-8, the molecular formula is C24H23ClN4O3, and the molecular weight is 450.92 g/mol. InChIKey UBHJFPVTEATUFS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.