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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200660
CHEMBL1200660
Compound Name ISOSORBIDE
ChEMBL Synonyms ISOSORBIDE | AT-101 | ISMOTIC
Max Phase 4 (Approved)
Trade Names ISMOTIC
Molecular Formula C6H10O4

Additional synonyms for CHEMBL1200660 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12
Standard InChI InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4 ...
Download InChI
Standard InChI Key KLDXJTOLSGUMSJ-JGWLITMVSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200660

Molecule Features

CHEMBL1200660 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PROSTATIC NEOPLASMSD011471EFO:0001663PROSTATE CARCINOMA1ClinicalTrials
LEUKEMIA, LYMPHOCYTIC, CHRONIC, B-CELLD015451EFO:0000095CHRONIC LYMPHOCYTIC LEUKEMIA2ClinicalTrials
ANGINA, STABLED060050EFO:0003913ANGINA PECTORIS3ClinicalTrials

Clinical Data

ClinicalTrials.gov ISOSORBIDE
The Cochrane Collaboration ISOSORBIDE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
146.1 146.0579 -1.41 0 58.92 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.17 - -1.19 -1.19 0 10 0.44

Structural Alerts

There are no structural alerts for CHEMBL1200660

Compound Cross References

ChemSpider ChemSpider:KLDXJTOLSGUMSJ-JGWLITMVSA-N
DailyMed isosorbide
PubChem SID: 170465187 SID: 29216190 SID: 29218044 SID: 29218045
Wikipedia Isosorbide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200660



ACToR 151380-60-8
ChEBI 6060
DrugCentral 1501
eMolecules 716867 30316203
EPA CompTox Dashboard DTXSID5046196
FDA SRS WXR179L51S
IBM Patent System D7C599826B362F3CA3FBB5881F36A62B
Mcule MCULE-2567091829
MolPort MolPort-000-812-960
Nikkaji J7.077G
PubChem 12597
PubChem: Thomson Pharma 15437343
SureChEMBL SCHEMBL15495
ZINC ZINC000018284778

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