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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200660
CHEMBL1200660
Compound Name ISOSORBIDE
ChEMBL Synonyms AT-101 | Isosorbide | 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

Molecule Features

CHEMBL1200660 compound icon
Drug Type:Natural Product 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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL1200660

Alternate Forms of Compound in ChEMBL


CHEMBL1200660

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200660



ACToR 151380-60-8
eMolecules 716867 30316203
FDA SRS WXR179L51S
IBM Patent System D7C599826B362F3CA3FBB5881F36A62B
IBM Patents US20050187269 WO2005097040A1 WO1997034871A1 WO2004047815A1 US7070711 EP1100469B1 WO2006047068A1 WO2008002481A1 WO2007145834A2 US7812046 WO2006103338A1 WO2002002513A1 WO1995004811A1 EP1109532A1 US20080268243 US5904931 EP0704522B1 US20100267669 US20060253078 US20040176373 US20030106465 US20020150616 WO2001055311A2 EP0449463B1 EP1383858A1 EP0752855B1 WO2009143992A1 US20100009003 US20040072736 EP2175832A2 WO2007062314A2 US20090259057 US20070269537 WO2008069725A1 US20020068740 WO2004011524A2 US20080227844 EP1477541A1 WO2008054776A1 US5679555 WO2008110872A2 WO2008057411A1 US7374718 US20100167936 WO2006120343A3 US20030055021 EP2077262A1 EP2164975A2 EP1056729A1 EP1058711B1 WO2006124585A2 US20100152405 EP2006351A9 EP1828297A1 US6165953 EP0490891A1 US6858046 US20050124721 EP1968962A2 WO2010105673A1 WO2006023879A1 US20060217322 EP1165716B1 EP2035419A1 US20060216242 EP1853237A2 US5006342 EP1828279B1 US20090082455 US7795370 EP1453883A2 US20090068255 WO2004030464A1 US7144632 WO2001055203A1 US7615605 WO2010108963A1 WO2008022032A2 US20030138486 US20090169677 WO2010019910A1 US20070037865 US6825258 EP0833609B1 US7582360 US20090176046 EP2032672A1 EP0902805A1 EP2046298A1 EP2210876A1 EP1120419B1 US6046155 US5679554 US7731947 US20020088167 WO2008100591A2 EP0932084A1 WO2002075660A2 EP1077957B1 EP0876133A1
Mcule MCULE-2567091829
MolPort MolPort-000-812-960
Nikkaji J7.077G
PubChem 12597
PubChem: Thomson Pharma 15437343
SureChEMBL SCHEMBL15495
ZINC ZINC18284778

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