CP-481,715 - Moligand™ , Antagonist of CCR1, CAS No.212790-31-3, Antagonist of CCR1

CAS: 212790-31-3 Cat. No.: C609570 Formula: C₂₆H₃₁FN₄O₄ Peso molecolare: 482.55 PubChem CID: 5311123

GRADE & PURITY Moligand™

Synonyms

UNII-X3TDA066ME | X3TDA066ME | GTPL3497 | N-((1S,2S,4R)-4-(AMINOCARBONYL)-1-((3-FLUOROPHENYL)METHYL)-2,7-DIHYDROXY-7-METHYLOCTYL)-2-QUINOXALINE CARBOXAMIDE | AT25906 | N-((2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl)quinoxali

Storage

Room temperature

Specifications

Sinonimi

UNII-X3TDA066ME | X3TDA066ME | GTPL3497 | N-((1S,2S,4R)-4-(AMINOCARBONYL)-1-((3-FLUOROPHENYL)METHYL)-2,7-DIHYDROXY-7-METHYLOCTYL)-2-QUINOXALINE CARBOXAMIDE | AT25906 | N-((2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl)quinoxali

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

ANTAGONIST

Meccanismo d'azione

Antagonist of CCR1

Nomi e identificatori

• Sorrisi canonici: CC(C)(CCC(CC(C(CC1=CC(=CC=C1)F)NC(=O)C2=NC3=CC=CC=C3N=C2)O)C(=O)N)O
• IUPAC Name: N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide
• InChIKey: YEQJVHQCUDMXFG-FHZYATBESA-N
• INCHI: 1S/C26H31FN4O4/c1-26(2,35)11-10-17(24(28)33)14-23(32)21(13-16-6-5-7-18(27)12-16)31-25(34)22-15-29-19-8-3-4-9-20(19)30-22/h3-9,12,15,17,21,23,32,35H,10-11,13-14H2,1-2H3,(H2,28,33)(H,31,34)/t17-,21+,23+/m1/s1
• Isomeri SMILES: CC(C)(CC[C@H](C[C@@H]([C@H](CC1=CC(=CC=C1)F)NC(=O)C2=NC3=CC=CC=C3N=C2)O)C(=O)N)O
• PubChem CID: 5311123
• Peso molecolare: 482.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Amphetamines and derivatives Pyrazinecarboxamides 2-heteroaryl carboxamides Fluorobenzenes Aryl fluorides Fatty amides Tertiary alcohols Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Primary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Amphetamine or derivatives - Quinoxaline - Pyrazinecarboxamide - Pyrazine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Pyrazine - Heteroaromatic compound - Tertiary alcohol - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Primary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
• 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

Obiettivi associati (umani)

CCR5 Tclin C-C chemokine receptor type 5 (1 Activities)

Discover Target: CCR5

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

CCR1 Tchem C-C chemokine receptor type 1 (4 Activities)

Discover Target: CCR1

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

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

CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)

Discover Target: CCR1

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

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 482.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 482.233 Da
• Monoisotopic Mass: 482.233 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 709.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Domande frequenti

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.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 212790-31-3, the molecular formula is C26H31FN4O4, and the molecular weight is 482.55 g/mol. InChIKey YEQJVHQCUDMXFG-FHZYATBESA-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.