Desmethyl cariprazine - ≥97% , CAS No.839712-15-1

CAS: 839712-15-1 Cat. No.: D646513 分子式: C₂₀H₃₀Cl₂N₄O 分子量: 413.38 PubChem CID: 11338928

GRADE & PURITY ≥97%

Synonyms

1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-methylurea | Dcar | SCHEMBL3406924 | UNII-286RCD7025 | HY-100656 | MS-27144 | SCHEMBL3406923 | Q27254272 | Desmethyl cariprazine | 286RCD7025 | Urea, N-(trans-4-(2-(4-(2,3-dichlorophenyl)-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Desmethyl cariprazine is an active metabolite of Cariprazine Cariprazine, an antipsychotic agent candidate, exhibits high affinity for the D3 (K i =0.085 nM) and D2 (0.49 nM) receptors, and moderate affinity for the 5-HT1A receptor (2.6 nM) .

Form:Solid

IC50& Target:D|3|Receptor|0.085 nM (Ki)|D|2|Receptor|0.49 nM (Ki)|5-HT|1A|Receptor|2.6 nM (Ki)

Specifications

同義語

1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-methylurea | Dcar | SCHEMBL3406924 | UNII-286RCD7025 | HY-100656 | MS-27144 | SCHEMBL3406923 | Q27254272 | Desmethyl cariprazine | 286RCD7025 | Urea, N-(trans-4-(2-(4-(2,3-dichlorophenyl)-1

仕様と純度

≥97%

生化学的・生理学的メカニズム

Desmethyl cariprazine is an active metabolite of Cariprazine. Cariprazine, an antipsychotic agent candidate, exhibits high affinity for the D3 (K i =0.085 nM) and D2 (0.49 nM) receptors, and moderate affinity for the 5-HT1A receptor (2.6 nM).

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

MODULATOR

純度

≥97%

名前と識別子

カノニカル・スマイル

CNC(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl

IUPAC Name

1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-methylurea

InChIKey

WMQLLTKSISGWHQ-UHFFFAOYSA-N

INCHI

1S/C20H30Cl2N4O/c1-23-20(27)24-16-7-5-15(6-8-16)9-10-25-11-13-26(14-12-25)18-4-2-3-17(21)19(18)22/h2-4,15-16H,5-14H2,1H3,(H2,23,24,27)

異性体SMILES

CNC(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl

代替CAS番号

839712-15-1

PubChem CID

11338928

分子量

413.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Dichlorobenzenes Dialkylarylamines Aniline and substituted anilines N-alkylpiperazines Aryl chlorides Ureas Trialkylamines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - 1,2-dichlorobenzene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Chlorobenzene - Halobenzene - Aryl chloride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic oxide - Organochloride - Organohalogen compound - Organonitrogen compound - Amine - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound 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

化学的性質と物理的性質

• 溶解度: DMSO : 5 mg/mL (12.10 mM; ultrasonic and warming and heat to 80°C)
• 分子量: 413.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 412.18 Da
• Monoisotopic Mass: 412.18 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 465.000
• 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