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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1256353
CHEMBL1256353
Compound Name MOLSIDOMINE
ChEMBL Synonyms CORVATON | MORSYDOMINE | CAS 276 | MOLSIDOMINE
Max Phase 4 (Approved)
Trade Names CORVATON
Molecular Formula C9H14N4O4

Additional synonyms for CHEMBL1256353 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)\N=C\1/O[N-][N+](=C1)N2CCOCC2
Standard InChI InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15- ...
Download InChI
Standard InChI Key XLFWDASMENKTKL-NTMALXAHSA-N

Sources

  • British National Formulary
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1256353

Molecule Features

CHEMBL1256353 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
CARDIOVASCULAR DISEASESD002318EFO:0000319CARDIOVASCULAR DISEASE4ATC

Clinical Data

ClinicalTrials.gov MOLSIDOMINE
The Cochrane Collaboration MOLSIDOMINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1256353. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.995
CHEMBL4143 Calpain 2 Sus scrofa 0.987
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.983
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.982
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.717
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.493
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.490
CHEMBL2392 DNA polymerase beta Homo sapiens 0.450
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.420
CHEMBL2524 Alpha-galactosidase A Homo sapiens 0.361
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.355
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.327
CHEMBL5514 Huntingtin Homo sapiens 0.255
CHEMBL2782 Acyl coenzyme A:cholesterol acyltransferase 1 Homo sapiens 0.232



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.975
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.815
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.761
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.642
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.630
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.505
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.495
CHEMBL5514 Huntingtin Homo sapiens 0.371
CHEMBL2524 Alpha-galactosidase A Homo sapiens 0.265
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.200

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
242.2 242.1015 0.23 3 84.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -4.17 -4.17 0 17 0.66

Structural Alerts

There are 7 structural alerts for CHEMBL1256353. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01D - VASODILATORS USED IN CARDIAC DISEASES
C01DX - Other vasodilators used in cardiac diseases
C01DX12 - molsidomine

ChemSpider ChemSpider:XLFWDASMENKTKL-NTMALXAHSA-N
Wikipedia Molsidomine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1256353



ChEBI 31861
DrugCentral 1831
eMolecules 26985079
LINCS LSM-2777
MolPort MolPort-009-684-981 MolPort-023-220-276

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/XLFWDASMENKTKL-NTMALXAHSA-N spacer
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