SCH 546738 - Moligand™, ≥98% , CAS No.906805-42-3

CAS: 906805-42-3 Cat. No.: S649861 Formule: C₂₃H₃₁Cl₂N₇O Poids moléculaire: 492.46 PubChem CID: 11995774

GRADE & PURITY Moligand™, ≥98%

Synonyms

HY-10017 | AKOS016005318 | 3-Amino-6-chloro-5-((3S)-4-(1-((4-chlorophenyl)methyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)pyrazine-2-carboxamide | SCHEMBL12910889 | SCH 546738 | UNII-RKR7RH5HBE | 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

HY-10017 | AKOS016005318 | 3-Amino-6-chloro-5-((3S)-4-(1-((4-chlorophenyl)methyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)pyrazine-2-carboxamide | SCHEMBL12910889 | SCH 546738 | UNII-RKR7RH5HBE | 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidi

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CCC1CN(CCN1C2CCN(CC2)CC3=CC=C(C=C3)Cl)C4=NC(=C(N=C4Cl)C(=O)N)N
• IUPAC Name: 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
• InChIKey: UYDYJFWSPRQEAX-KRWDZBQOSA-N
• INCHI: 1S/C23H31Cl2N7O/c1-2-17-14-31(23-20(25)28-19(22(27)33)21(26)29-23)11-12-32(17)18-7-9-30(10-8-18)13-15-3-5-16(24)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,26,29)(H2,27,33)/t17-/m0/s1
• Isomères SMILES: CC[C@H]1CN(CCN1C2CCN(CC2)CC3=CC=C(C=C3)Cl)C4=NC(=C(N=C4Cl)C(=O)N)N
• PubChem CID: 11995774
• Poids moléculaire: 492.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: N-arylpiperazines Pyrazinecarboxamides 2-heteroaryl carboxamides Phenylmethylamines Benzylamines Dialkylarylamines Aminopiperidines Aminopyrazines Aralkylamines Chlorobenzenes N-alkylpiperazines Aryl chlorides Imidolactams Heteroaromatic compounds Vinylogous amides Primary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organic oxides Organochlorides Organooxygen compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - N-arylpiperazine - Pyrazine carboxylic acid or derivatives - Pyrazinecarboxamide - 2-heteroaryl carboxamide - Benzylamine - Dialkylarylamine - Phenylmethylamine - Halobenzene - 4-aminopiperidine - Aminopyrazine - Chlorobenzene - Aralkylamine - N-alkylpiperazine - Aryl chloride - 1,4-diazinane - Aryl halide - Piperazine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrazine - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

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Discover Target: CXCR3

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

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Discover Target: KCNH2

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Discover Target: CXCR3

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 4.5 mg/mL (9.14 mM; Need ultrasonic) H2O : 1 mg/mL (2.03 mM; ultrasonic and warming and heat to 80°C)
• Poids moléculaire: 492.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 491.197 Da
• Monoisotopic Mass: 491.197 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 642.000
• 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