PF-04634817 - Moligand™ , C-C chemokine receptor type 5 antagonist, CAS No.1228111-63-4, C-C chemokine receptor type 5 antagonist

CAS: 1228111-63-4 Cat. No.: P612727 Fórmula: C₂₅H₃₆F₃N₅O₃ Peso molecular: 511.6 PubChem CID: 46198579

GRADE & PURITY Moligand™

Synonyms

AC-31375 | D-Erythro-pentitol, 1,5-anhydro-2,3-dideoxy-4-O-methyl-3-(((1R,3S)-3-(1-methylethyl)-3-(((1S,4S)-5-(6-(trifluoromethyl)-4-pyrimidinyl)-2,5-diazabicyclo(2.2.1)hept-2-yl)carbonyl)cyclopentyl)amino)- | MCRWZBYTLVCCJJ-DKALBXGISA-N | example 13 [US8

Storage

Room temperature

Specifications

Sinónimos

AC-31375 | D-Erythro-pentitol, 1,5-anhydro-2,3-dideoxy-4-O-methyl-3-(((1R,3S)-3-(1-methylethyl)-3-(((1S,4S)-5-(6-(trifluoromethyl)-4-pyrimidinyl)-2,5-diazabicyclo(2.2.1)hept-2-yl)carbonyl)cyclopentyl)amino)- | MCRWZBYTLVCCJJ-DKALBXGISA-N | example 13 [US8

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

ANTAGONIST

Mecanismo de ação

C-C chemokine receptor type 5 antagonist

Propriedades do produto

ALogP

2.7

Nomes e identificadores

Sorrisos canónicos

CC(C)C1(CCC(C1)NC2CCOCC2OC)C(=O)N3CC4CC3CN4C5=NC=NC(=C5)C(F)(F)F

IUPAC Name

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

InChIKey

MCRWZBYTLVCCJJ-DKALBXGISA-N

INCHI

1S/C25H36F3N5O3/c1-15(2)24(6-4-16(10-24)31-19-5-7-36-13-20(19)35-3)23(34)33-12-17-8-18(33)11-32(17)22-9-21(25(26,27)28)29-14-30-22/h9,14-20,31H,4-8,10-13H2,1-3H3/t16-,17+,18+,19+,20-,24+/m1/s1

SMILES isoméricas

CC(C)[C@@]1(CC[C@H](C1)N[C@H]2CCOC[C@H]2OC)C(=O)N3C[C@@H]4C[C@H]3CN4C5=NC=NC(=C5)C(F)(F)F

CAS alternativo

1228111-63-4

PubChem CID

46198579

Termos de entrada MeSH

1,5-Anhydro-2,3-dideoxy-3-(((1R,3S)-3-isopropyl-3-(((1S,4S)-5-(6-(trifluoromethyl)-4-pyrimidinyl)-2,5-diazabicyclo(2.2.1)hept-2-yl)carbonyl)cyclopentyl)amino)-4-O-methyl-D-erythro-pentitol;PF-04634817

Peso molecular

511.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: N-arylpiperazines N-acylpyrrolidines Dialkylarylamines Aminopyrimidines and derivatives Oxanes Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Dialkylamines Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Gamma amino acid or derivatives - N-arylpiperazine - N-acylpyrrolidine - Dialkylarylamine - Aminopyrimidine - 1,4-diazinane - Oxane - Piperazine - Pyrimidine - Imidolactam - Tertiary carboxylic acid amide - Pyrrolidine - Heteroaromatic compound - Tertiary amine - Carboxamide group - Oxacycle - Secondary amine - Azacycle - Organoheterocyclic compound - Dialkyl ether - Secondary aliphatic amine - Ether - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Alkyl fluoride - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Alkyl halide - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon 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

Alvos associados (humanos)

CCR2 Tchem C-C chemokine receptor type 2 (1 Activities)

Discover Target: CCR2

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

Propriedades químicas e físicas

• Peso molecular: 511.600 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 511.277 Da
• Monoisotopic Mass: 511.277 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 801.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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

Perguntas frequentes

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 1228111-63-4, the molecular formula is C25H36F3N5O3, and the molecular weight is 511.6 g/mol. InChIKey MCRWZBYTLVCCJJ-DKALBXGISA-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.