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

CAS: 2097523-60-7 Cat. No.: C412341 Formule: C₃₀H₂₉F₂N₅O₅S Poids moléculaire: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528766815

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528766815

Sourires canoniques

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)

Isomères 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

Poids moléculaire

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
• Description: 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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KCNH2 Tclin HERG (29587 Activities)

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KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)

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KDM1B Tbio Lysine-specific histone demethylase 1B (147 Activities)

Discover Target: KDM1B

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 100 mg/mL (164.03 mM); Water: Insoluble; Ethanol: Insoluble
• Sensibilité: Moisture sensitive
• Poids moléculaire: 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

XLogP3