DR 4485 hydrochloride - ≥98%(HPLC) , CAS No.402942-53-4

CAS: 402942-53-4 Cat. No.: D287026 Summenformel: C₂₆H₂₈Cl₂N₂O•HCl Molekulargewicht: 491.88 PubChem CID: 90488996

GRADE & PURITY ≥98%(HPLC)

Synonyms

6-chloro-2a-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one;hydrochloride | DR4485 (hydrochloride) | 5BJV5NUM68 | HY-103126 | DR4485 HCl | Benz[cd]indol-2(1H)-one, 6-chloro-2a-[4-[4-(4-chlorophenyl)-3,6-dih

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyme

6-chloro-2a-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one;hydrochloride | DR4485 (hydrochloride) | 5BJV5NUM68 | HY-103126 | DR4485 HCl | Benz[cd]indol-2(1H)-one, 6-chloro-2a-[4-[4-(4-chlorophenyl)-3,6-dih

Spezifikationen & Reinheit

≥98%(HPLC)

Biochemische und physiologische Mechanismen

High affinity and selective 5-HT7antagonist (pKi= 8.14). Exhibits selectivity for 5-HT7over other 5-HT receptors. Inhibits 5-HT-induced cAMP accumulation in HEK-293 cells expressing the 5-HT7receptor. Orally bioavailable.

Storage

Room temperature,Desiccated

Verschickt in

Normal

Aktionsart

ANTAGONIST

Reinheit

≥98%(HPLC)

Namen und Kennungen

Kanonisches Lächeln

C1CC2=C(C=CC3=C2C(C1)(C(=O)N3)CCCCN4CCC(=CC4)C5=CC=C(C=C5)Cl)Cl.Cl

IUPAC Name

6-chloro-2a-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one;hydrochloride

InChIKey

QAERYGXKDZHTFR-UHFFFAOYSA-N

INCHI

1S/C26H28Cl2N2O.ClH/c27-20-7-5-18(6-8-20)19-11-16-30(17-12-19)15-2-1-13-26-14-3-4-21-22(28)9-10-23(24(21)26)29-25(26)31;/h5-11H,1-4,12-17H2,(H,29,31);1H

Isomere SMILES

C1CC2=C(C=CC3=C2C(C1)(C(=O)N3)CCCCN4CCC(=CC4)C5=CC=C(C=C5)Cl)Cl.Cl

PubChem CID

90488996

Molekulargewicht

491.88

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Tetralins Indolines Aralkylamines Chlorobenzenes Hydropyridines Aryl chlorides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Tetralin - Dihydroindole - Indole or derivatives - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydropyridine - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxamide group - Lactam - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Hydrochloride - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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: 49.19, Max Conc. mM: 100
• Molekulargewicht: 491.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 490.135 Da
• Monoisotopic Mass: 490.135 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 689.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3