Details of the Drug

General Information of Drug (ID: DM407I6)

Drug Name
BAY 853934
Synonyms
Molidustat; 1154028-82-6; BAY 85-3934; Molidustat (BAY85-3934); BAY85-3934; UNII-9JH486CZ13; Molidustat(BAY 85-3934); 9JH486CZ13; 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one; 3H-Pyrazol-3-one, 1,2-dihydro-2-[6-(4-morpholinyl)-4-pyrimidinyl]-4-(1H-1,2,3-triazol-1-yl)-; 2-(6-Morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-3(2H)-one; 2-[6-(4-Morpholinyl)-4-pyrimidinyl]-4-(1H-1,2,3-triazol-1-yl)-1,2-dihydro-3H-pyrazol-3-one; 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol; 2-(6-Morpholin-4-Ylpyrimidin-4-Yl)-4-(1,2,3-Triazol-1-Yl)-1~{h}-Pyrazol-3-One; Molidustat [INN]; Molidustat(BAY85-3934); Molidustat (BAY 85-3934); QEQ; GTPL8456; SCHEMBL2569970; SCHEMBL6114312; CHEMBL3646118; CHEMBL3991036; DTXSID80151089; EX-A562; BDBM118339; AOB87194; BCP14477; MFCD28411428; AKOS026750584; ZINC167006010; BAY-853934; CCG-267626; SB17156; NCGC00388364-04; AK323698; AS-74456; HY-12654; QC-11791; DB-092822; B5861; S8138; A14404; BAY 85-3934;BAY-85-3934; US8653111, 72; Q27087553; OC1=C(N2N=NC=C2)C=NN1C(N=CN=1)=CC=1N1CCOCC1; 1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol; Molidustat;BAY 85-3934;BAY-85-3934; BAY 853934; BAY-853934; BAY853934; 2-(6-(Morpholin-4-yl)pyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1,2-dihydro-3H-pyrazol-3-one; 2-(6-Morpholin-4-ylpyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1,2-dihydro-3H-pyrazol-3-one; 2-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1H-1,2,3-triazol-1-yl)-2,3-dihydro-1H-pyrazol-3-one; A1H
Indication
Disease Entry ICD 11 Status REF
Anaemia 3A90 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 314.3
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C13H14N8O2
IUPAC Name
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
Canonical SMILES
C1COCCN1C2=NC=NC(=C2)N3C(=O)C(=CN3)N4C=CN=N4
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
InChIKey
IJMBOKOTALXLKS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
59603622
CAS Number
1154028-82-6
TTD ID
D32XRQ
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
HIF-prolyl hydroxylase (HPH) TTJQFBG NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Anaemia
ICD Disease Classification 3A90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
HIF-prolyl hydroxylase (HPH) DTT NO-GeName 7.70E-01 4.40E-03 0.02
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT03418168) A Study of Molidustat for Treatment of Renal Anemia in Peritoneal Dialysis Subjects (MIYABI PD). U.S. National Institutes of Health.
2 Discovery of Molidustat (BAY 85-3934): A Small-Molecule Oral HIF-Prolyl Hydroxylase (HIF-PH) Inhibitor for the Treatment of Renal Anemia. ChemMedChem. 2018 May 23;13(10):988-1003.