TPBM - ≥97% , CAS No.6466-43-9

CAS: 6466-43-9 Cat. No.: T345098 Formula: C₁₅H₁₆N₄O₂S Peso molecolare: 316.38 PubChem CID: 262425

QUALITÀ & PUREZZA ≥97%

Synonyms

NCI95910 | NCIStruc1_001567 | Theophylline, 8-[(benzylthio)methyl] | NCGC00097108-01 | NCGC00013999 | SCHEMBL4226426 | 8-(benzylthiomethyl)-1,6(3H,7H)-dione | NCGC00013999-02 | TPBM, >=98% (HPLC), solid | NCI60_042136 | MLS002703320 | 8-Benzylsulfanylmeth

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

TPBM is a potent estrogen receptor α (ERα) inhibitor with an IC50 value of 9 μM for 17β-estradiol (E2)-ERα. TPBM reduces E2·ERα recruitment to an endogenous estrogen-responsive gene. TPBM inhibits E2-dependent growth of ERα-positive cancer cells (IC50=5 μM). TPBM is not toxic to cells and does not affect estrogen-independent cell growth.

Specifiche

Sinonimi

NCI95910 | NCIStruc1_001567 | Theophylline, 8-[(benzylthio)methyl] | NCGC00097108-01 | NCGC00013999 | SCHEMBL4226426 | 8-(benzylthiomethyl)-1,6(3H,7H)-dione | NCGC00013999-02 | TPBM, >=98% (HPLC), solid | NCI60_042136 | MLS002703320 | 8-Benzylsulfanylmeth

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

528767428

Sorrisi canonici

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CSCC3=CC=CC=C3

IUPAC Name

8-(benzylsulfanylmethyl)-1,3-dimethyl-7H-purine-2,6-dione

InChIKey

FEHAMBYTUPDFJE-UHFFFAOYSA-N

INCHI

1S/C15H16N4O2S/c1-18-13-12(14(20)19(2)15(18)21)16-11(17-13)9-22-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,16,17)

Isomeri SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CSCC3=CC=CC=C3

WGK Germania

3

PubChem CID

262425

Peso molecolare

316.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Pyrimidones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Imidazoles Ureas Lactams Sulfenyl compounds Azacyclic compounds Dialkylthioethers Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Thioether - Dialkylthioether - Azacycle - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in DMSO: >5 mg/mL
• Punto di ebollizione (°C): ~509.6° C at 760 mmHg (Predicted)
• Peso molecolare: 316.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 316.099 Da
• Monoisotopic Mass: 316.099 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 441.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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