UNC1999   

GtoPdb Ligand ID: 8237

Synonyms: UNC 1999 | UNC-1999
Compound class: Synthetic organic
Comment: UNC1999 is a cell-permeable chemical probe for histone H3-lysine 27 (H3K27) methyltransferase EZH2 activity, developed by the Structural Genomics Consortium (SGC) in collaboration with the Center for Integrative Chemical Biology and Drug Discovery (CICBDD) at the University of North Carolina [1-2].
Click here to link to the SGC's full list of epigenetics probes.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 99.15
Molecular weight 569.35
XLogP 7.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2c1cnn2C(C)C)c1ccc(nc1)N1CCN(CC1)C(C)C
Isomeric SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2c1cnn2C(C)C)c1ccc(nc1)N1CCN(CC1)C(C)C
InChI 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)
InChI Key DPJNKUOXBZSZAI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-1-(propan-2-yl)-6-{6-[4-(propan-2-yl)piperazin-1-yl]pyridin-3-yl}-1H-indazole-4-carboxamide
Synonyms
UNC 1999 | UNC-1999
Database Links
CAS Registry No. 1431612-23-5 (source: Scifinder)
GtoPdb PubChem SID 249565917
PubChem CID 72551585
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Tocris
UNC 1999
Cat. No. 4904