UNC1999 - Moligand™, ≥98% , Inhibitor of enhancer of zeste 2 polycomb repressive complex 2 subunit, CAS No.1431612-23-5, Inhibitor of enhancer of zeste 2 polycomb repressive complex 2 subunit

CAS: 1431612-23-5 Cat. No.: U125711 Molecular Weight: 569.74 EC Number: 806-336-1 PubChem CID: 72551585

GRADE & PURITY Moligand™, ≥98%

Synonyms

MFCD26960958 | HMS3653O13 | SCHEMBL16767552 | Q27089090 | UNC1999 | UNC-1999 | 1431612-23-5 | YSZC348 | DTXSID001099939 | N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)pyridin-3-yl]indazole-4-carboxami

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

UNC1999 is a potent, orally bioavailable and selective inhibitor of EZH2 and EZH1 with IC50 of 2 nM and 45 nM in cell-free assays, respectively, showing >1000-fold selectivity over a broad range of epigenetic and non-epigenetic targets.

Specifications

Synonyms

MFCD26960958 | HMS3653O13 | SCHEMBL16767552 | Q27089090 | UNC1999 | UNC-1999 | 1431612-23-5 | YSZC348 | DTXSID001099939 | N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)pyridin-3-yl]indazole-4-carboxami

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

UNC1999 was the first orally bioavailable EZH2 inhibitor that has high in vitro potency for wild-type and mutant EZH2 as well as EZH1, UNC1999 was highly selective for EZH2 and EZH1 over a broad range of epigenetic and non-epigenetic targets, competitive

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.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of enhancer of zeste 2 polycomb repressive complex 2 subunit

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504772284
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772284
• Canonical Smiles: CCCC1=C(C(=O)NC(=C1)C)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)C(C)C)C(C)C
• IUPAC Name: N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)pyridin-3-yl]indazole-4-carboxamide
• InChIKey: DPJNKUOXBZSZAI-UHFFFAOYSA-N
• INCHI: 1S/C33H43N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,20-22H,7-8,11-14,19H2,1-6H3,(H,35,41)(H,37,42)
• Isomeric SMILES: CCCC1=C(C(=O)NC(=C1)C)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)C(C)C)C(C)C
• WGK Germany: 3
• PubChem CID: 72551585
• Molecular Weight: 569.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Indazoles Dialkylarylamines Aminopyridines and derivatives Pyridinones Dihydropyridines N-alkylpiperazines Methylpyridines Benzenoids Imidolactams Pyrazoles Heteroaromatic compounds Amino acids and derivatives Trialkylamines Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Benzopyrazole - Indazole - Dialkylarylamine - Aminopyridine - Dihydropyridine - Pyridinone - N-alkylpiperazine - Methylpyridine - Imidolactam - Pyridine - Benzenoid - Hydropyridine - Azole - Heteroaromatic compound - Pyrazole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Lactam - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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)

EZH1 Tchem Histone-lysine N-methyltransferase EZH1 (1 Activities)

Discover Target: EZH1

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

EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (4 Activities)

Discover Target: EZH2

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

Chemical and Physical Properties

• Solubility: DMSO
• Molecular Weight: 569.700 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 569.348 Da
• Monoisotopic Mass: 569.348 Da
• Topological Polar Surface Area: 95.400 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1030.000
• 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