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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106780
CHEMBL2106780
Compound Name ITRAMIN TOSYLATE
ChEMBL Synonyms ITRAMIN TOSYLATE | ITRAMIN TOSILATE
Max Phase 0
Trade Names
Molecular Formula C9H14N2O6S

Additional synonyms for CHEMBL2106780 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(cc1)S(=O)(=O)O.NCCO[N+](=O)[O-]
Standard InChI InChI=1S/C7H8O3S.C2H6N2O3/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-7 ...
Download InChI
Standard InChI Key HPPBBWMYZVALRK-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2106780

Molecule Features

CHEMBL2106780 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease0ATC
ATC

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
106.1 106.0378 -0.85 3 78.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.59 .26 .2 0 7 0.38

Structural Alerts

There are 5 structural alerts for CHEMBL2106780. 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
C01DX01 - itramin tosilate

C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01D - VASODILATORS USED IN CARDIAC DISEASES
C01DX - Other vasodilators used in cardiac diseases
C01DX51 - itramin tosilate, combinations

ChemSpider ChemSpider:HPPBBWMYZVALRK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106780



ACToR 13445-63-1
EPA CompTox Dashboard DTXSID30158705
FDA SRS W9H0R50KY0
PubChem 26000
PubChem: Thomson Pharma 14947948
SureChEMBL SCHEMBL309020

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