molidustat   Click here for help

GtoPdb Ligand ID: 8456

Synonyms: BAY 85-3934 | BAY-853934 | BAY85-3934
PDB Ligand
Compound class: Synthetic organic
Comment: Molidustat is a compound which inhibits hypoxia inducible factor prolyl hydroxylase (HIF-PH) activity. HIF-PH inhibitors are being investigated as novel therapies for anemia, especially anemia caused by chronic kindney disease (CKD). It is hoped that HIF-PH inhibitors will provide a more effective alternative to the use of erythropoetin replacement therapy plus iron supplementation in CKD patients
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 105.71
Molecular weight 314.12
XLogP 0.32
No. Lipinski's rules broken 0
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Canonical SMILES O=c1n([nH]cc1n1ccnn1)c1ncnc(c1)N1CCOCC1
Isomeric SMILES O=c1n([nH]cc1n1ccnn1)c1ncnc(c1)N1CCOCC1
InChI InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
Bioactivity Comments
This compound is Example 72 in patent US8653111 B2 [5]. US8653111 B2 references [4] for the method used to assess HIF-PH inhibition. This method uses recombinantly expressed HIF-PHD3 (EGLN3).
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
egl-9 family hypoxia inducible factor 3 Primary target of this compound Hs Inhibitor Inhibition 6.3 pIC50 - 5
pIC50 6.3 (IC50 4.9x10-7 M) [5]
egl-9 family hypoxia inducible factor 2 Hs Inhibitor Inhibition - - - 3