ancriviroc - Moligand™ , Antagonist of CCR5, CAS No.370893-06-4, Antagonist of CCR5

CAS: 370893-06-4 Cat. No.: A607641 PubChem CID: 9574343

GRADE & PURITY Moligand™

Synonyms

AK671/SCH-C | SCH-C & AOP-RANTES | Methanone, (4-bromophenyl)[1'-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-ethyloxime, (Z)-, N1-oxide & AOP-RANTES | SCH 351125 & AOP-RANTES | Methanone, (4-bromophenyl)(1'-((2,4-dimethyl-3-

Storage

Room temperature

Specifications

Synonyme

AK671/SCH-C | SCH-C & AOP-RANTES | Methanone, (4-bromophenyl)[1'-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-ethyloxime, (Z)-, N1-oxide & AOP-RANTES | SCH 351125 & AOP-RANTES | Methanone, (4-bromophenyl)(1'-((2,4-dimethyl-3-

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of CCR5

Namen und Kennungen

• Kanonisches Lächeln: CCO/N=C(\c1ccc(cc1)Br)/C1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cc[n+](c1C)[O-]
• IUPAC Name: [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone
• InChIKey: ZGDKVKUWTCGYOA-URGPHPNLSA-N
• INCHI: 1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b30-26+
• Isomere SMILES: CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)\C4=CC=C(C=C4)Br
• PubChem CID: 9574343

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids and derivatives
• Alternative Parents: N-acylpiperidines Aminopiperidines Bromobenzenes Methylpyridines Pyridinium derivatives Aryl bromides Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organobromides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Pyridine carboxylic acid or derivatives - 4-aminopiperidine - Methylpyridine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Piperidine - Pyridinium - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organobromide - Organohalogen compound - Organic salt - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
• 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

Zugehörige Ziele (menschlich)

CCR5 Tclin C-C chemokine receptor type 5 (2 Activities)

Discover Target: CCR5

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

CCR5 Tclin C-C chemokine receptor type 5 (5640 Activities)

Discover Target: CCR5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Zugehörige Ziele (nicht menschlich)

Canis familiaris (36305 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Human immunodeficiency virus 1 (70413 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Monkey (844 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 557.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 556.205 Da
• Monoisotopic Mass: 556.205 Da
• Topological Polar Surface Area: 70.600 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 756.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 370893-06-4. InChIKey ZGDKVKUWTCGYOA-URGPHPNLSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.