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
1. Bouchie A. (2013)
First-in-class anemia drug takes aim at Amgen's dominion.
Nat Biotechnol, 31 (11): 948-9. [PMID:24213751]
2. Forristal CE, Levesque JP. (2014)
Targeting the hypoxia-sensing pathway in clinical hematology.
Stem Cells Transl Med, 3 (2): 135-40. [PMID:24371328]
3. Joharapurkar AA, Pandya VB, Patel VJ, Desai RC, Jain MR. (2018)
Prolyl Hydroxylase Inhibitors: A Breakthrough in the Therapy of Anemia Associated with Chronic Diseases.
J Med Chem, 61 (16): 6964-6982. [PMID:29712435]
4. Oehme F, Jonghaus W, Narouz-Ott L, Huetter J, Flamme I. (2004)
A nonradioactive 96-well plate assay for the detection of hypoxia-inducible factor prolyl hydroxylase activity.
Anal Biochem, 330 (1): 74-80. [PMID:15183764]
5. Thede K et al.. (2014)
Substituted dihydropyrazolones for treating cardiovascular and hematological diseases.
Patent number: US8653111 B2. Assignee: Bayer Intellectual Property Gmbh.. Priority date: 26/10/2006. Publication date: 18/02/2014.