ONO-4817   Click here for help

GtoPdb Ligand ID: 6544

Synonyms: ONO 4817 | ONO4817
Compound class: Synthetic organic
Comment: MMP8 and MMP2 inhibitor. Alternative stereo forms can be found in PubChem.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 106.12
Molecular weight 416.19
XLogP 2.67
No. Lipinski's rules broken 1
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Canonical SMILES CCOCOCC(NC(=O)c1ccc(cc1)Oc1ccccc1)CC(C(=O)NO)C
Isomeric SMILES CCOCOC[C@@H](NC(=O)c1ccc(cc1)Oc1ccccc1)C[C@@H](C(=O)NO)C
InChI InChI=1S/C22H28N2O6/c1-3-28-15-29-14-18(13-16(2)21(25)24-27)23-22(26)17-9-11-20(12-10-17)30-19-7-5-4-6-8-19/h4-12,16,18,27H,3,13-15H2,1-2H3,(H,23,26)(H,24,25)/t16-,18-/m0/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MMP8 Hs Inhibitor Inhibition 9.0 pKi - 1
pKi 9.0 (Ki 1.1x10-9 M) [1]