SGI-1027   

GtoPdb Ligand ID: 8891

Synonyms: SGI 1027 | SGI1027
Compound class: Synthetic organic
Comment: SGI-1027 is a non-nucleoside inhibitor of human DNA methyltransferase DNMT1 [1]. Alternative analogues are also investigated in [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 117.85
Molecular weight 461.2
XLogP 4.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1cc(Nc2ccc(cc2)NC(=O)c2ccc(cc2)Nc2ccnc3c2cccc3)nc(n1)N
Isomeric SMILES Cc1cc(Nc2ccc(cc2)NC(=O)c2ccc(cc2)Nc2ccnc3c2cccc3)nc(n1)N
InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
InChI Key QSYLKMKIVWJAAK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide
Synonyms
SGI 1027 | SGI1027
Database Links
BindingDB Ligand 50430056
CAS Registry No. 1020149-73-8 (source: PubChem)
ChEMBL Ligand CHEMBL2336409
GtoPdb PubChem SID 310264672
PubChem CID 24858111
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Tocris
SGI 1027
Cat. No. 5155