COH-29 - ≥96% , CAS No.1190932-38-7

CAS: 1190932-38-7 Cat. No.: C412296 分子式: C₂₂H₁₆N₂O₅S 分子量: 420.44

グレード＆純度 ≥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

概要

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

仕様

同義語

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

仕様と純度

≥96%

生化学的・生理学的メカニズム

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.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥96%

製品の性質

ALogP

4.4

hba_count

2

HBD数

5

回転可能な結合

4

名前と識別子

パブケム・シド

504770337

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504770337

カノニカル・スマイル

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)

異性体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

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 40 mg/mL (95.13 mM); Ethanol: 10 mg/mL (23.78 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 40
• DMSO（mM） 最大溶解度: 95.1384264104272
• 水（mg / mL） 最大溶解度: 60
• 水（mM） 最大溶解度: 142.707639615641
• 分子量: 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