UNC1999 - Moligand™, 10mM in DMSO , 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.: U421594 Formula: C₃₃H₄₃N₇O₂ Molecular Weight: 569.74 EC Number: 806-336-1 PubChem CID: 72551585

GRADE & PURITY Moligand™, 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

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™, 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

Pubchem Sid

528767589

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

• 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