3-Deazaneplanocin A hydrochloride , CAS No.120964-45-6

CAS: 120964-45-6 Cat. No.: D1372131-GMP Molecular Weight: 298.73 EC Number: 802-282-8 PubChem CID: 14563109

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Overview

3-Deazaneplanocin A (DZNep) hydrochloride (GMP) is 3-Deazaneplanocin A hydrochloride produced by using GMP guidelines. GMP small molecules work appropriately as an auxiliary reagent for cell therapy manufacture. 3-Deazaneplanocin A hydrochloride is a potent histone methyltransferase EZH2 inhibitor.

Specifications

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Room temperature

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Names and Identifiers

• Canonical Smiles: C1=CN=C(C2=C1N(C=N2)C3C=C(C(C3O)O)CO)N.Cl
• IUPAC Name: (1S,2R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol;hydrochloride
• InChIKey: UNSKMHKAFPRFTI-FDKLLANESA-N
• INCHI: 1S/C12H14N4O3.ClH/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19;/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14);1H/t8-,10-,11+;/m1./s1
• Isomeric SMILES: C1=CN=C(C2=C1N(C=N2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N.Cl
• WGK Germany: 3
• PubChem CID: 14563109
• Molecular Weight: 298.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines
      • Subclass Imidazo-[4,5-c]pyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Imidazo-[4,5-c]pyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazo-[4,5-c]pyridines
• Alternative Parents: Aminopyridines and derivatives N-substituted imidazoles Imidolactams Heteroaromatic compounds Secondary alcohols Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo-[4,5-c]pyridine - Aminopyridine - N-substituted imidazole - Pyridine - Imidolactam - Azole - Imidazole - Heteroaromatic compound - Secondary alcohol - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Alcohol - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively.
• 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