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Molidustat (BAY 85-3934) - 2mM in DMSO, high purity , CAS No.1154028-82-6, Egl nine homolog 3 inhibitor

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Item Number
M420729
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M420729-1ml
1ml
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$69.90

HIF Modulators

Basic Description

Synonyms 3H-Pyrazol-3-one, 1,2-dihydro-2-[6-(4-morpholinyl)-4-pyrimidinyl]-4-(1H-1,2,3-triazol-1-yl)- | Molidustat(BAY 85-3934) | NCGC00388364-04 | UNII-9JH486CZ13 | 2-(6-Morpholin-4-Ylpyrimidin-4-Yl)-4-(1,2,3-Triazol-1-Yl)-1~{h}-Pyrazol-3-One | BCP14477 | DTXSID8
Specifications & Purity Moligand™, 2mM in DMSO
Biochemical and Physiological Mechanisms Molidustat (BAY 85-3934) is a potent hypoxia-inducible factor prolyl hydroxylase (HIF-PH) inhibitor with IC50 of 480 nM, 280 nM, and 450 nM for PHD1, PHD2, and PHD, respectively. Phase 2.
Storage Temp Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade Moligand™
Action Type INHIBITOR
Mechanism of action Egl nine homolog 3 inhibitor
Product Description

Information

Molidustat (BAY 85-3934) Molidustat (BAY 85-3934) is a potent hypoxia-inducible factor prolyl hydroxylase ( HIF-PH ) inhibitor with IC50 of 480 nM, 280 nM, and 450 nM for PHD1, PHD2, and PHD, respectively. Phase 2.

Targets

PHD2 (Cell-free assay); PHD3 (Cell-free assay); PHD1 (Cell-free assay) 280 nM; 450 nM; 480 nM

In vitro

Molidustat induces the transcription of hypoxia-sensitive genes in HeLa, A549, and Hep3B cells.

In vivo

In healthy Wistar rats and cynomolgus monkeys, Molidustat (1.5 mg/kg, p.o.) induces dose-dependent production of EPO and erythropoiesis. In rats with gentamicin-induced renal anemiabe, Molidustat (5 mg/kg, p.o.) is also effective in raising hematocrit levels while stimulating endogenous EPO production without hypertensive effects.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organic nitrogen compounds
Class Organonitrogen compounds
Subclass Amines
Intermediate Tree Nodes Tertiary amines - Tertiary alkylarylamines
Direct Parent Dialkylarylamines
Alternative Parents Aminopyrimidines and derivatives  Pyrazolones  Morpholines  Imidolactams  Vinylogous amides  Triazoles  Pyrazoles  Heteroaromatic compounds  Lactams  Oxacyclic compounds  Dialkyl ethers  Azacyclic compounds  Organic oxides  Hydrocarbon derivatives  
Molecular Framework Aromatic heteromonocyclic compounds
Substituents Dialkylarylamine - Aminopyrimidine - Morpholine - Oxazinane - Pyrazolinone - Pyrimidine - Imidolactam - Vinylogous amide - 1,2,3-triazole - Azole - Pyrazole - Heteroaromatic compound - Lactam - Organoheterocyclic compound - Ether - Dialkyl ether - Azacycle - Oxacycle - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
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.
External Descriptors Not available

Product Properties

ALogP -0.2

Associated Targets(Human)

EGLN1 Tclin Egl nine homolog 1 (4 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
EGLN3 Tclin Egl nine homolog 3 (2 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
EGLN2 Tclin Egl nine homolog 2 (2 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
EGLN2 Tclin Hypoxia-inducible factor prolyl hydroxylase 1 (404 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
EGLN1 Tclin Egl nine homolog 1 (1702 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
EGLN3 Tclin Egl nine homolog 3 (250 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HIF1AN Tbio Hypoxia-inducible factor 1-alpha inhibitor (79 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Canis familiaris (36305 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Rhesus monkey (3147 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
A085R Prolyl 4-hydroxylase (72 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
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
Smiles C1COCCN1C2=NC=NC(=C2)N3C(=O)C(=CN3)N4C=CN=N4
Isomeric SMILES C1COCCN1C2=NC=NC(=C2)N3C(=O)C(=CN3)N4C=CN=N4
Molecular Weight 314.3
Reaxy-Rn 20906769
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20906769&ln=

Certificates(CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

DMSO(mg / mL) Max Solubility 3
DMSO(mM) Max Solubility 9.545020681
Water(mg / mL) Max Solubility <1
Molecular Weight 314.300 g/mol
XLogP3 -0.200
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 8
Rotatable Bond Count 3
Exact Mass 314.124 Da
Monoisotopic Mass 314.124 Da
Topological Polar Surface Area 101.000 Ų
Heavy Atom Count 23
Formal Charge 0
Complexity 481.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 1

Solution Calculators

Reviews

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