RO6889678 , CAS No.1578153-27-1

CAS: 1578153-27-1 Cat. No.: R1422735 PubChem CID: 89996234

Storage

Store at -20°C

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Overview

RO6889678 is a highly potent HBV capsid formation inhibitor with a complex absorption, distribution, metabolism, and excretion (ADME) profile. RO6889678 is a potent inducer of CYP3A4 and coregulated proteins in human hepatocytes. RO6889678 is metabolized by a combination of CYP3A4-mediated oxidation and UDP-glucuronosyltransferase UGT1A3- and UGT1A1-mediated direct glucuronidation.

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(NC(=NC1C2=C(C=C(C=C2)F)Cl)C3=NC=CS3)CN4CCOCC4C(=O)O
• IUPAC Name: (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
• InChIKey: QJLRUAVQNXTCMO-RDJZCZTQSA-N
• INCHI: 1S/C21H20ClFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(23)8-13(12)22/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1
• Isomeric SMILES: COC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Cl)C3=NC=CS3)CN4CCOC[C@H]4C(=O)O
• PubChem CID: 89996234

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids
              • Level8 L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: Morpholine carboxylic acids Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Dicarboxylic acids and derivatives Imidolactams Hydropyrimidines Vinylogous amides Thiazoles Methyl esters Enoate esters Heteroaromatic compounds Trialkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Carboxamidines Carboximidamides Enamines Dialkyl ethers Carboxylic acids Organochlorides Carbonyl compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: L-alpha-amino acid - Morpholine-3-carboxylic acid or derivatives - Morpholine-3-carboxylic acid - Halobenzene - Fluorobenzene - Chlorobenzene - Morpholine - Aryl chloride - Aryl fluoride - Hydropyrimidine - Oxazinane - Aryl halide - Benzenoid - Dicarboxylic acid or derivatives - Imidolactam - Monocyclic benzene moiety - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Thiazole - Vinylogous amide - Azole - Methyl ester - Heteroaromatic compound - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amidine - Oxacycle - Carboxylic acid amidine - Azacycle - Carboxylic acid - Organoheterocyclic compound - Dialkyl ether - Organic 1,3-dipolar compound - Enamine - Ether - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic oxide - Hydrocarbon derivative - Amine - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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