YHO-13351 free base - ≥99% , CAS No.912288-64-3

CAS: 912288-64-3 Cat. No.: Y650544 Molecular Weight: 483.62 PubChem CID: 11964785

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

YHO-13351 free base is the prodrug of YHO-13177, which is a potent and specific inhibitor of BCRP .

Form:Solid

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

YHO-13351 free base is the prodrug of YHO-13177, which is a potent and specific inhibitor of BCRP .

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.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCN(CC)CC(=O)OC1CCN(CC1)C2=CC=C(S2)C=C(C#N)C3=CC(=C(C=C3)OC)OC
• IUPAC Name: [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate
• InChIKey: STLNUMIUXISGQQ-HMMYKYKNSA-N
• INCHI: 1S/C26H33N3O4S/c1-5-28(6-2)18-26(30)33-21-11-13-29(14-12-21)25-10-8-22(34-25)15-20(17-27)19-7-9-23(31-3)24(16-19)32-4/h7-10,15-16,21H,5-6,11-14,18H2,1-4H3/b20-15+
• Isomeric SMILES: CCN(CC)CC(=O)OC1CCN(CC1)C2=CC=C(S2)/C=C(\C#N)/C3=CC(=C(C=C3)OC)OC
• PubChem CID: 11964785
• Molecular Weight: 483.62

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 acid esters

• 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
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Dimethoxybenzenes Styrenes Phenoxy compounds Anisoles Dialkylarylamines 2,5-disubstituted thiophenes Alkyl aryl ethers Piperidines 2-aminothiophenes Heteroaromatic compounds Trialkylamines Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Styrene - Methoxybenzene - Dialkylarylamine - Alkyl aryl ether - 2,5-disubstituted thiophene - Monocyclic benzene moiety - Piperidine - 2-aminothiophene - Benzenoid - Heteroaromatic compound - Thiophene - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid ester - Organoheterocyclic compound - Azacycle - Ether - Monocarboxylic acid or derivatives - Nitrile - Carbonitrile - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Cyanide - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (206.77 mM; Need ultrasonic)
• Molecular Weight: 483.600 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 483.219 Da
• Monoisotopic Mass: 483.219 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 727.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1