CC-90011 - Moligand™ , Inhibitor of lysine demethylase 1A, CAS No.C608351, Inhibitor of lysine demethylase 1A

CAS: C608351 Cat. No.: C608351 PubChem CID: 118483201

GRADE & PURITY Moligand™

Synonyms

CC-90011 Free base | SCHEMBL17222702 | 1821307-10-1 | US10023543, Example 85 | 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile | V0Y | 4-[2-(4-amino-piperidin-1-yl)-5- (3-fluoro-4-methoxy-phenyl

Storage

Room temperature

Specifications

Sinónimos

CC-90011 Free base | SCHEMBL17222702 | 1821307-10-1 | US10023543, Example 85 | 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile | V0Y | 4-[2-(4-amino-piperidin-1-yl)-5- (3-fluoro-4-methoxy-phenyl

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of lysine demethylase 1A

Nombres e identificadores

• Sonrisas canónicas: N#Cc1ccc(cc1F)c1nc(N2CCC(CC2)N)n(c(=O)c1c1ccc(c(c1)F)OC)C
• InChIKey: NBAIXBAUHIQQGF-UHFFFAOYSA-N
• INCHI: 1S/C24H23F2N5O2/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/h3-6,11-12,17H,7-10,28H2,1-2H3
• Isómeros SMILES: CN1C(=O)C(=C(N=C1N2CCC(CC2)N)C3=CC(=C(C=C3)C#N)F)C4=CC(=C(C=C4)OC)F
• PubChem CID: 118483201

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Dialkylarylamines Benzonitriles Anisoles Pyrimidones Fluorobenzenes Aminopyrimidines and derivatives Aminopiperidines Alkyl aryl ethers Hydropyrimidines Aryl fluorides Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylpyrimidine - 4-phenylpyrimidine - Phenoxy compound - Methoxybenzene - Dialkylarylamine - Phenol ether - Benzonitrile - Anisole - Pyrimidone - Halobenzene - Fluorobenzene - Aminopyrimidine - 4-aminopiperidine - Alkyl aryl ether - Benzenoid - Piperidine - Hydropyrimidine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Lactam - Azacycle - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Aromatic heteromonocyclic compound
• Descripción: 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

Objetivos asociados (humanos)

KDM1A Tchem Lysine-specific histone demethylase 1A (0 Activities)

Discover Target: KDM1A

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 451.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 451.182 Da
• Monoisotopic Mass: 451.182 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 860.000
• 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