CGS 9343B - ≥98%(HPLC) , CAS No.109826-27-9

CAS: 109826-27-9 Cat. No.: C286720 Summenformel: C₂₆H₂₈N₄O₂•C₄H₄O₄ Molekulargewicht: 544.61 PubChem CID: 6450522

GRADE & PURITY ≥98%(HPLC)

Synonyms

KW 5617 | BRN 0514779 | Cgs 9343B | Zaldaride maleate | AKOS024457009 | DTXSID2059190 | 1,3-DIHYDRO-1-(1-((4-METHYL-4H,6H-PYRROLO(1,2-A)(4,1)BENZOXAZEPIN-4-YL)METHYL)-4-PIPERIDINYL)-2H-BENZIMIDAZOL-2-ONE MALEATE | Nitarsone (USAN/INN) | HMS3268F12 | SMR00

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyme

KW 5617 | BRN 0514779 | Cgs 9343B | Zaldaride maleate | AKOS024457009 | DTXSID2059190 | 1,3-DIHYDRO-1-(1-((4-METHYL-4H,6H-PYRROLO(1,2-A)(4,1)BENZOXAZEPIN-4-YL)METHYL)-4-PIPERIDINYL)-2H-BENZIMIDAZOL-2-ONE MALEATE | Nitarsone (USAN/INN) | HMS3268F12 | SMR00

Spezifikationen & Reinheit

≥98%(HPLC)

Biochemische und physiologische Mechanismen

Calmodulin antagonist; inhibits calmodulin-stimulated cAMP phosphodiesterase activity with an IC50of 3.3 nM. Also prevents estrogen-induced transcription activation by ER, reversibly blocks voltage-activated Na+, Ca2+and K+currents in PC12 cells and inhib

Storage

Room temperature,Desiccated

Verschickt in

Normal

Aktionsart

ANTAGONIST

Reinheit

≥98%(HPLC)

Namen und Kennungen

• Kanonisches Lächeln: CC1(C2=CC=CN2C3=CC=CC=C3CO1)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O.C(=CC(=O)O)C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;3-[1-[(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• InChIKey: NGODOSILXOFQPH-BTJKTKAUSA-N
• INCHI: 1S/C26H28N4O2.C4H4O4/c1-26(24-11-6-14-29(24)22-9-4-2-7-19(22)17-32-26)18-28-15-12-20(13-16-28)30-23-10-5-3-8-21(23)27-25(30)31;5-3(6)1-2-4(7)8/h2-11,14,20H,12-13,15-18H2,1H3,(H,27,31);1-2H,(H,5,6)(H,7,8)/b;2-1-
• Isomere SMILES: CC1(C2=CC=CN2C3=CC=CC=C3CO1)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O.C(=C\C(=O)O)\C(=O)O
• WGK Deutschland: 3
• PubChem CID: 6450522
• Molekulargewicht: 544.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Aralkylamines Unsaturated fatty acids Piperidines Benzenoids N-substituted imidazoles Dicarboxylic acids and derivatives Pyrroles Heteroaromatic compounds Ureas Trialkylamines Oxacyclic compounds Azacyclic compounds Carboxylic acids Dialkyl ethers Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzimidazole - Aralkylamine - Dicarboxylic acid or derivatives - N-substituted imidazole - Piperidine - Unsaturated fatty acid - Benzenoid - Fatty acyl - Fatty acid - Azole - Imidazole - Pyrrole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Urea - Azacycle - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Amine - Organic oxygen compound - Organic oxide - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 27.23, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 5.45, Max Conc. mM: 10 with gentle warming
• Molekulargewicht: 544.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 544.232 Da
• Monoisotopic Mass: 544.232 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 814.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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