Lu AF21934 - ≥98% , CAS No.1445605-23-1

CAS: 1445605-23-1 Cat. No.: L412256 분자식: C₁₄H₁₆Cl₂N₂O₂ 분자량: 315.20

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Lu AF21934 is a selective, brain-penetrant and positive allosteric modulator of mGlu4 receptor with IC50 of 500 nM for human mGlu4.

Specifications

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Lu AF21934 is a selective, brain-penetrant and positive allosteric modulator of mGlu4 receptor with IC50 of 500 nM for human mGlu4.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

AGONIST

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528765400
• 정식 스마일: C1CCC(C(C1)C(=O)N)C(=O)NC2=CC(=C(C=C2)Cl)Cl
• IUPAC Name: (1R,2S)-2-N-(3,4-dichlorophenyl)cyclohexane-1,2-dicarboxamide
• InChIKey: AVKZWCJNDWOBAM-ZJUUUORDSA-N
• INCHI: 1S/C14H16Cl2N2O2/c15-11-6-5-8(7-12(11)16)18-14(20)10-4-2-1-3-9(10)13(17)19/h5-7,9-10H,1-4H2,(H2,17,19)(H,18,20)/t9-,10+/m1/s1
• 이성체 SMILES: C1CC[C@@H]([C@@H](C1)C(=O)N)C(=O)NC2=CC(=C(C=C2)Cl)Cl
• 분자량: 315.20
• Reaxy-Rn: 59145844
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=59145844&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Dichlorobenzenes Aryl chlorides Secondary carboxylic acid amides Primary carboxylic acid amides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxylic acid derivative - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organochloride - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

화학 및 물리적 특성

• 분자량: 315.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 314.059 Da
• Monoisotopic Mass: 314.059 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 378.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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