INCB3284 - Moligand™ , Antagonist of CCR2, CAS No.887401-92-5, Antagonist of CCR2

CAS: 887401-92-5 Cat. No.: I611055 PubChem CID: 11527661

GRADE & PURITY Moligand™

Synonyms

NCGC00370911-04 | SCHEMBL14281986 | MS-29653 | 0W6K09GAQB | 5(6H)-Quinazolinone, 2-amino-7-(2-furanyl)-7,8-dihydro- | NXZNYBUBXWWKCP-LDJSFYOUSA-N | HY-15450A | INCB003284 | INCB3284 free base | SCHEMBL5058151 | Benzamide, N-(2-(((3R)-1-(trans-4-hydroxy-4-

Storage

Room temperature

Specifications

Sinónimos

NCGC00370911-04 | SCHEMBL14281986 | MS-29653 | 0W6K09GAQB | 5(6H)-Quinazolinone, 2-amino-7-(2-furanyl)-7, 8-dihydro- | NXZNYBUBXWWKCP-LDJSFYOUSA-N | HY-15450A | INCB003284 | INCB3284 free base | SCHEMBL5058151 | Benzamide, N-(2-(((3R)-1-(trans-4-hydroxy-4-

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of CCR2

Nombres e identificadores

• Sonrisas canónicas: COc1ccc(cn1)C1(O)CCC(CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F
• IUPAC Name: N-[2-[[(3R)-1-[4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• InChIKey: NXZNYBUBXWWKCP-JMOWIOHXSA-N
• INCHI: 1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t20-,21?,25?/m1/s1
• Isómeros SMILES: COC1=NC=C(C=C1)C2(CCC(CC2)N3CC[C@H](C3)NC(=O)CNC(=O)C4=CC(=CC=C4)C(F)(F)F)O
• PubChem CID: 11527661

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Trifluoromethylbenzenes Benzoyl derivatives Cyclohexylamines Cyclohexanols Aralkylamines Alkyl aryl ethers Pyridines and derivatives N-alkylpyrrolidines Tertiary alcohols Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Cyclic alcohols and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Alpha-amino acid amide - Trifluoromethylbenzene - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Benzoyl - Aralkylamine - Cyclohexylamine - Cyclohexanol - Alkyl aryl ether - N-alkylpyrrolidine - Pyridine - Heteroaromatic compound - Tertiary alcohol - Pyrrolidine - Cyclic alcohol - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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

Objetivos asociados (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)

Propiedades químicas y físicas

• Peso molecular: 520.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 520.23 Da
• Monoisotopic Mass: 520.23 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 790.000
• 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