NAV

Molidustat

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Molidustat
DrugBank Accession Number
DB15642
Background

Molidustat is under investigation in clinical trial NCT03350321 (A Study of Molidustat for Correction of Renal Anemia in Non-dialysis Subjects).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 314.309
Monoisotopic: 314.123971723
Chemical Formula
C13H14N8O2
Synonyms
  • Molidustat
External IDs
  • BAY 85-3934
  • BAY-85-3934
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Molidustat sodiumCI0NE7C96T1375799-59-9UIFNJDDKXYFTJS-UHFFFAOYSA-M

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Dialkylarylamines
Alternative Parents
Aminopyrimidines and derivatives / Pyrazolones / Morpholines / Imidolactams / Vinylogous amides / Triazoles / Pyrazoles / Heteroaromatic compounds / Lactams / Oxacyclic compounds
show 4 more
Substituents
1,2,3-triazole / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Azole / Dialkyl ether / Dialkylarylamine / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9JH486CZ13
CAS number
1154028-82-6
InChI Key
IJMBOKOTALXLKS-UHFFFAOYSA-N
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
IUPAC Name
2-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1H-1,2,3-triazol-1-yl)-2,3-dihydro-1H-pyrazol-3-one
SMILES
O=C1N(NC=C1N1C=CN=N1)C1=NC=NC(=C1)N1CCOCC1

References

General References
Not Available
ChemSpider
30922476
BindingDB
118339
RxNav
2637535
ChEMBL
CHEMBL3646118
ZINC
ZINC000167006010
PDBe Ligand
A1H
Wikipedia
Molidustat
PDB Entries
5op8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentAnemia / Renal Insufficiency,Chronic5
2CompletedTreatmentAnemia / Renal Insufficiency,Chronic5
1CompletedNot AvailableAnemia1
1CompletedNot AvailableKidney Diseases1
1CompletedBasic ScienceAnemia1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility5.68 mg/mLALOGPS
logP-0.6ALOGPS
logP-0.33Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)5.2Chemaxon
pKa (Strongest Basic)4.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area101.3 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity104.13 m3·mol-1Chemaxon
Polarizability31.02 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-0493cd39e371905916de
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0159000000-cb9f0696c19d5a674310
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0059000000-bfd39261a084143fe96c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1971000000-affa76c831d9381f90f4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-1290000000-33e3f9bd89d8aad9336b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-5950000000-32eda9cbaf26722525ad
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.9205778
predicted
DarkChem Lite v0.1.0
[M+H]+188.3501778
predicted
DarkChem Lite v0.1.0

Drug created at March 13, 2020 22:15 / Updated at February 21, 2021 18:55