UNC0321   Click here for help

GtoPdb Ligand ID: 8389

Synonyms: UNC 0321 | UNC-0321
Compound class: Synthetic organic
Comment: UNC0321 was the first reported picomolar inhibitor of the histone methyltransferase, G9a (eq. euchromatic histone-lysine N-methyltransferase 2, EHMT2) [3]. G9a catalyses methylation of lysine 9 of histone H3 (H3K9) and lysine 373 (K373) of the tumour suppressor, p53 [1], and is reported to be overexpressed in human cancers.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 78.46
Molecular weight 515.36
XLogP 2.14
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc2c(cc1OCCOCCN(C)C)nc(nc2NC1CCN(CC1)C)N1CCCN(CC1)C
Isomeric SMILES COc1cc2c(cc1OCCOCCN(C)C)nc(nc2NC1CCN(CC1)C)N1CCCN(CC1)C
InChI InChI=1S/C27H45N7O3/c1-31(2)15-16-36-17-18-37-25-20-23-22(19-24(25)35-5)26(28-21-7-11-33(4)12-8-21)30-27(29-23)34-10-6-9-32(3)13-14-34/h19-21H,6-18H2,1-5H3,(H,28,29,30)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
UNC 0321 | UNC-0321
Database Links Click here for help
CAS Registry No. 1238673-32-9
ChEMBL Ligand CHEMBL1214066
GtoPdb PubChem SID 252166600
PubChem CID 46901937
Search Google for chemical match using the InChIKey AULLUGALUBVBDD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AULLUGALUBVBDD
UniChem Compound Search for chemical match using the InChIKey AULLUGALUBVBDD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AULLUGALUBVBDD-UHFFFAOYSA-N