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

Overview

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

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical 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
• 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)
• Isomeric 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
• Molecular Weight: 609.64

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Associated Targets(Human)

KDM1A Tchem Lysine-specific histone demethylase 1A (5 Activities)

Discover Target: KDM1A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Kasumi 1 (420 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IMR-90 (216 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: KDM1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: KDM1B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (164.03 mM); Water: Insoluble; Ethanol: Insoluble
• Sensitivity: Moisture sensitive
• Molecular Weight: 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