compound 5 [Tomassi et al., 2020]   Click here for help

GtoPdb Ligand ID: 10672

Compound class: Synthetic organic
Comment: Compound 5 is an inhibitor of poly(ADP-ribose) polymerase (PARP) activity, that exhibits some selectivity for tankyrase 2 (TNKS2, PARP5b) [1]. It is a structural derivative of the PARP1 inhibitor MC2050.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 148.58
Molecular weight 494.16
XLogP 3.08
No. Lipinski's rules broken 0
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Canonical SMILES O=c1[nH]c(SCCN2CCN(CC2)CCSc2nc3ccccc3c(=O)[nH]2)nc2c1cccc2
Isomeric SMILES O=c1[nH]c(SCCN2CCN(CC2)CCSc2nc3ccccc3c(=O)[nH]2)nc2c1cccc2
InChI InChI=1S/C24H26N6O2S2/c31-21-17-5-1-3-7-19(17)25-23(27-21)33-15-13-29-9-11-30(12-10-29)14-16-34-24-26-20-8-4-2-6-18(20)22(32)28-24/h1-8H,9-16H2,(H,25,27,31)(H,26,28,32)
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Molecular structure representations generated using Open Babel