cis-INCB3344 , CAS No.1285539-85-6

CAS: 1285539-85-6 Cat. No.: C1454165 PubChem CID: 10008367

Storage

Store at 2-8°C

Shipped In

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Overview

cis-INCB3344 is the isomer of INCB3344 , and can be used as an experimental control. INCB3344 is a potent, selective and orally bioavailable CCR2 antagonist with IC 50 values of 5.1 nM (hCCR2) and 9.5 nM (mCCR2) in binding antagonism and 3.8 nM (hCCR2) and 7.8 nM (mCCR2) in antagonism of chemotaxis activity.

Specifications

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CCOC1CN(CC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O
• IUPAC Name: N-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• InChIKey: MZEOSVPWMSEFPW-XYCDVDSTSA-N
• INCHI: 1S/C29H34F3N3O6/c1-2-39-25-16-35(21-8-10-28(38,11-9-21)19-6-7-23-24(13-19)41-17-40-23)15-22(25)34-26(36)14-33-27(37)18-4-3-5-20(12-18)29(30,31)32/h3-7,12-13,21-22,25,38H,2,8-11,14-17H2,1H3,(H,33,37)(H,34,36)/t21?,22-,25-,28?/m0/s1
• Isomeric SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O
• Alternate CAS: 1285539-85-6
• PubChem CID: 10008367
• MeSH Entry Terms: INCB3344

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Benzodioxoles Benzoyl derivatives Aralkylamines Cyclohexanols Cyclohexylamines N-alkylpyrrolidines Tertiary alcohols Trialkylamines Secondary carboxylic acid amides Cyclic alcohols and derivatives Acetals Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organofluorides Alkyl fluorides Organic oxides Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Trifluoromethylbenzene - Benzodioxole - Benzoyl - Aralkylamine - Cyclohexanol - Cyclohexylamine - N-alkylpyrrolidine - Cyclic alcohol - Tertiary alcohol - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Oxacycle - Acetal - Ether - Dialkyl ether - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Alkyl fluoride - Alcohol - Carbonyl group - Alkyl halide - Organic oxide - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: 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