COH-29 - ≥96% , CAS No.1190932-38-7

CAS: 1190932-38-7 Cat. No.: C412296 Summenformel: C₂₂H₁₆N₂O₅S Molekulargewicht: 420.44

GRADE & PURITY ≥96%

Synonyms

MFCD28502212 | AC-35785 | BS-14458 | COH29 | COH-29 | N-[4-(3,4-dihydroxyphenyl)-5-phenyl-1,3-thiazol-2-yl]-3,4-dihydroxybenzamide | UNII-07802BU06S | AKOS032944935 | HY-19931 | SCHEMBL10036527 | 07802BU06S | SY326705 | SB17258 | COH 29; COH-29 | Rnr inhi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

COH-29 COH29 (RNR Inhibitor COH29) is a potent inhibitor of ribonucleotide reductase (RNR) with anticancer activity. COH29 (RNR Inhibitor COH29) inhibits recombinant RNR small subunit (RRM1/RRM2) activity in vitro with IC50 of 16 μM.

Targets

RNR (Cell-free assay) 16 μM

Specifications

Synonyme

MFCD28502212 | AC-35785 | BS-14458 | COH29 | COH-29 | N-[4-(3,4-dihydroxyphenyl)-5-phenyl-1,3-thiazol-2-yl]-3,4-dihydroxybenzamide | UNII-07802BU06S | AKOS032944935 | HY-19931 | SCHEMBL10036527 | 07802BU06S | SY326705 | SB17258 | COH 29; COH-29 | Rnr inhi

Spezifikationen & Reinheit

≥96%

Biochemische und physiologische Mechanismen

COH29 (RNR Inhibitor COH29) is a potent inhibitor of ribonucleotide reductase (RNR) with anticancer activity. COH29 (RNR Inhibitor COH29) inhibits recombinant RNR small subunit (RRM1/RRM2) activity in vitro with IC50 of 16 μM.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥96%

Produkteigenschaften

• ALogP: 4.4
• hba_count: 2
• HBD-Zahl: 5
• Rotationsfähige Bindung: 4

Namen und Kennungen

• Pubchem Sid: 504770337
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770337
• Kanonisches Lächeln: C1=CC=C(C=C1)C2=C(N=C(S2)NC(=O)C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O
• IUPAC Name: N-[4-(3,4-dihydroxyphenyl)-5-phenyl-1,3-thiazol-2-yl]-3,4-dihydroxybenzamide
• InChIKey: LGGDLPSXAGQFSG-UHFFFAOYSA-N
• INCHI: 1S/C22H16N2O5S/c25-15-8-6-13(10-17(15)27)19-20(12-4-2-1-3-5-12)30-22(23-19)24-21(29)14-7-9-16(26)18(28)11-14/h1-11,25-28H,(H,23,24,29)
• Isomere SMILES: C1=CC=C(C=C1)C2=C(N=C(S2)NC(=O)C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O
• Molekulargewicht: 420.44
• Reaxy-Rn: 19542631
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19542631&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Catechols Benzoyl derivatives 2,4,5-trisubstituted thiazoles 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - 2,4,5-trisubstituted 1,3-thiazole - Benzoyl - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 40 mg/mL (95.13 mM); Ethanol: 10 mg/mL (23.78 mM); Water: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 40
• DMSO (mM) Maximale Löslichkeit: 95.1384264104272
• Wasser (mg/ml) Maximale Löslichkeit: 60
• Wasser (mM) Maximale Löslichkeit: 142.707639615641
• Molekulargewicht: 420.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 420.078 Da
• Monoisotopic Mass: 420.078 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 590.000
• 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