SNX0723 - Moligand™ , Inhibitor of heat shock protein 90 alpha family class A member 1, CAS No.S613648, Inhibitor of heat shock protein 90 alpha family class A member 1

CAS: S613648 Cat. No.: S613648 PubChem CID: 67495834

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Inhibitor of heat shock protein 90 alpha family class A member 1

Nomi e identificatori

• Sorrisi canonici: NC(=O)c1c(N[C@@H]2COCC2)cc(cc1F)n1cc(c2c1CC(C)(C)CC2=O)C
• IUPAC Name: 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
• InChIKey: GAGDTKJJVCLACJ-ZDUSSCGKSA-N
• INCHI: 1S/C22H26FN3O3/c1-12-10-26(17-8-22(2,3)9-18(27)19(12)17)14-6-15(23)20(21(24)28)16(7-14)25-13-4-5-29-11-13/h6-7,10,13,25H,4-5,8-9,11H2,1-3H3,(H2,24,28)/t13-/m0/s1
• Isomeri SMILES: CC1=CN(C2=C1C(=O)CC(C2)(C)C)C3=CC(=C(C(=C3)F)C(=O)N)N[C@H]4CCOC4
• PubChem CID: 67495834

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: 2-aminobenzamides 2-halobenzoic acids and derivatives Anthranilamides Indoles and derivatives Aniline and substituted anilines Phenylalkylamines Aryl alkyl ketones Benzoyl derivatives Secondary alkylarylamines Fluorobenzenes Aryl fluorides Vinylogous halides Vinylogous amides Oxolanes Heteroaromatic compounds Amino acids and derivatives Primary carboxylic acid amides Azacyclic compounds Oxacyclic compounds Dialkyl ethers Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrole - Aminobenzamide - Anthranilamide - Aminobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-aminobenzamide - Indole or derivatives - Benzamide - Benzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Aryl alkyl ketone - Aryl ketone - Phenylalkylamine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Oxolane - Ketone - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Oxacycle - Secondary amine - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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

Obiettivi associati (umani)

HSP90B1 Tchem Endoplasmin (1 Activities)

Discover Target: HSP90B1

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

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (2 Activities)

Discover Target: HSP90AA1

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

HSP90AB1 Tchem Heat shock protein HSP 90-beta (2 Activities)

Discover Target: HSP90AB1

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

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)

Discover Target: HSP90AA1

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

HSP90AB1 Tchem Heat shock protein HSP 90-beta (1689 Activities)

Discover Target: HSP90AB1

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

HSP90B1 Tchem Endoplasmin (514 Activities)

Discover Target: HSP90B1

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 399.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 399.196 Da
• Monoisotopic Mass: 399.196 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 657.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

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

The CAS Number is S613648. InChIKey GAGDTKJJVCLACJ-ZDUSSCGKSA-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.