RO330-0802/001 - Moligand™ , Antagonist of CCR3, CAS No.R613243, Antagonist of CCR3

CAS: R613243 Cat. No.: R613243 PubChem CID: 10304110

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of CCR3

Names and Identifiers

• Canonical Smiles: COc1cc(ccc1OC)c1cnc(nc1)SCC(=O)NCC[C@H]1NC[C@@H](C1)Cc1ccc(c(c1)Cl)Cl
• IUPAC Name: N-[2-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
• InChIKey: OPLAETMHSJFRBS-WIYYLYMNSA-N
• INCHI: 1S/C27H30Cl2N4O3S/c1-35-24-6-4-19(12-25(24)36-2)20-14-32-27(33-15-20)37-16-26(34)30-8-7-21-10-18(13-31-21)9-17-3-5-22(28)23(29)11-17/h3-6,11-12,14-15,18,21,31H,7-10,13,16H2,1-2H3,(H,30,34)/t18-,21-/m1/s1
• Isomeric SMILES: COC1=C(C=C(C=C1)C2=CN=C(N=C2)SCC(=O)NCC[C@@H]3C[C@H](CN3)CC4=CC(=C(C=C4)Cl)Cl)OC
• PubChem CID: 10304110

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Dimethoxybenzenes Anisoles Dichlorobenzenes Phenoxy compounds Alkyl aryl ethers Alkylarylthioethers Aralkylamines Aryl chlorides Heteroaromatic compounds Pyrrolidines Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Sulfenyl compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylpyrimidine - Dimethoxybenzene - O-dimethoxybenzene - Anisole - 1,2-dichlorobenzene - Phenol ether - Phenoxy compound - Aryl thioether - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Alkylarylthioether - Chlorobenzene - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Heteroaromatic compound - Pyrrolidine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Carboxylic acid derivative - Thioether - Ether - Sulfenyl compound - Secondary aliphatic amine - Organic oxygen compound - Amine - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Associated Targets(Human)

CCR3 Tchem C-C chemokine receptor type 3 (1 Activities)

Discover Target: CCR3

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