UNC0321   

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.
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key AULLUGALUBVBDD-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
7-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
Synonyms
UNC 0321 | UNC-0321
Database Links
CAS Registry No. 1238673-32-9
ChEMBL Ligand CHEMBL1214066
GtoPdb PubChem SID 252166600
PubChem CID 46901937
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