A-196   Click here for help

GtoPdb Ligand ID: 8949

PDB Ligand
Compound class: Synthetic organic
Comment: A-196 is a selective chemical probe for the methyltransferases suppressor of variegation 4-20 homologs 1 and 2 (SUV420H1 and SUV420H2), and is one of the compounds available from the Structural Genomics Consortium's epigenetic probes set. It was developed in collaboration with AbbVie.
SUV420H1 and SUV420H2 are responsible for di- and tri-methylating lysine 20 of histone H4 (H4K20).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 50.7
Molecular weight 358.08
XLogP 4.86
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cc2c(nnc(c2cc1Cl)NC1CCCC1)c1ccncc1
Isomeric SMILES Clc1cc2c(nnc(c2cc1Cl)NC1CCCC1)c1ccncc1
InChI InChI=1S/C18H16Cl2N4/c19-15-9-13-14(10-16(15)20)18(22-12-3-1-2-4-12)24-23-17(13)11-5-7-21-8-6-11/h5-10,12H,1-4H2,(H,22,24)
InChI Key ABGOSOMRWSYAOB-UHFFFAOYSA-N
References
1. Structural Genomics Consortium. 
A-196 A selective chemical probe for SUV420H1/H2.
Accessed on 11/12/2015. Modified on 11/12/2015. The Structural Genomics Consortium, http://www.thesgc.org/chemical-probes/A-196