MC2050   Click here for help

GtoPdb Ligand ID: 10671

PDB Ligand
Compound class: Synthetic organic
Comment: MC2050 is a poly(ADP-ribose) polymerase (PARP) inhibitor that is selective for PARP1 over PARP2 [1]. As the dihydrochloride salt it is water soluble. MC2050 interacts with both the nicotinamide and adenine ribose binding sites within the enzyme's catalytic domain.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 90.42
Molecular weight 367.15
XLogP 3.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=c1[nH]c(SCCN2CCN(CC2)c2ccccn2)nc2c1cccc2
Isomeric SMILES O=c1[nH]c(SCCN2CCN(CC2)c2ccccn2)nc2c1cccc2
InChI InChI=1S/C19H21N5OS/c25-18-15-5-1-2-6-16(15)21-19(22-18)26-14-13-23-9-11-24(12-10-23)17-7-3-4-8-20-17/h1-8H,9-14H2,(H,21,22,25)
InChI Key AFXJUCILCGBUNX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one
Database Links Click here for help
GtoPdb PubChem SID 404859118
PubChem CID 136201717
RCSB PDB Ligand O3H
Search Google for chemical match using the InChIKey AFXJUCILCGBUNX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AFXJUCILCGBUNX
Search UniChem for chemical match using the InChIKey AFXJUCILCGBUNX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone AFXJUCILCGBUNX