Pulrodemstat benzenesulfonate - ≥98% , CAS No.2097523-60-7

CAS: 2097523-60-7 Cat. No.: C412341 Formula: C₃₀H₂₉F₂N₅O₅S Peso molecolare: 609.64 PubChem CID: 129096972

GRADE & PURITY ≥98%

Synonyms

A5218 | Benzonitrile, 4-(2-(4-amino-1-piperidinyl)-5-(3-fluoro-4-methoxyphenyl)-1,6-dihydro-1-methyl-6-oxo-4-pyrimidinyl)-2-fluoro-, benzenesulfonate (1:1) | 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorob

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Information

CC-90011 besylate CC-90011 besylate (LSD1-IN-7 benzenesulfonate) is a potent and orally active lysine specific demethylase-1 (LSD1) inhibitor that is found to be effective in various tumors.

Targets

LSD1

Specifications

Sinonimi

A5218 | Benzonitrile, 4-(2-(4-amino-1-piperidinyl)-5-(3-fluoro-4-methoxyphenyl)-1,6-dihydro-1-methyl-6-oxo-4-pyrimidinyl)-2-fluoro-, benzenesulfonate (1:1) | 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorob

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

CC-90011 besylate (LSD1-IN-7 benzenesulfonate) is a potent and orally active lysine specific demethylase-1 (LSD1) inhibitor that is found to be effective in various tumors.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 528766815
• Sorrisi canonici: CN1C(=O)C(=C(N=C1N2CCC(CC2)N)C3=CC(=C(C=C3)C#N)F)C4=CC(=C(C=C4)OC)F.C1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile;benzenesulfonic acid
• InChIKey: AWZCBGWZNHQCIZ-UHFFFAOYSA-N
• INCHI: 1S/C24H23F2N5O2.C6H6O3S/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31;7-10(8,9)6-4-2-1-3-5-6/h3-6,11-12,17H,7-10,28H2,1-2H3;1-5H,(H,7,8,9)
• Isomeri SMILES: CN1C(=O)C(=C(N=C1N2CCC(CC2)N)C3=CC(=C(C=C3)C#N)F)C4=CC(=C(C=C4)OC)F.C1=CC=C(C=C1)S(=O)(=O)O
• PubChem CID: 129096972
• Peso molecolare: 609.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Phenoxy compounds Methoxybenzenes Dialkylarylamines Benzonitriles Anisoles Pyrimidones Fluorobenzenes Aminopyrimidines and derivatives Aminopiperidines Alkyl aryl ethers Aryl fluorides Sulfonyls Organosulfonic acids Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: 5-phenylpyrimidine - 4-phenylpyrimidine - Benzenesulfonate - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Phenoxy compound - Methoxybenzene - Dialkylarylamine - Phenol ether - Benzonitrile - Anisole - Pyrimidone - Halobenzene - Fluorobenzene - Aminopyrimidine - 4-aminopiperidine - Alkyl aryl ether - Benzenoid - Piperidine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Lactam - Azacycle - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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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KDM1B Tbio Lysine-specific histone demethylase 1B (147 Activities)

Discover Target: KDM1B

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 100 mg/mL (164.03 mM); Water: Insoluble; Ethanol: Insoluble
• Sensibilità: Moisture sensitive
• Peso molecolare: 609.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 609.186 Da
• Monoisotopic Mass: 609.186 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1040.000
• 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: 2

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