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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742466
CHEMBL1742466
Compound Name LANDIOLOL
ChEMBL Synonyms LANDIOLOL
Max Phase 0
Trade Names
Molecular Formula C25H39N3O8

Additional synonyms for CHEMBL1742466 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3) ...
Download SMILES
Standard InChI InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-1 ...
Download InChI
Standard InChI Key WMDSZGFJQKSLLH-RBBKRZOGSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1742466

Molecule Features

CHEMBL1742466 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

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

Clinical Data

ClinicalTrials.gov LANDIOLOL
The Cochrane Collaboration LANDIOLOL

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 CHEMBL1742466. 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
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.998
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.532
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.229

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.797
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.285

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
509.6 509.2737 0.69 13 127.82 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 3 1 11 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.73 9.11 .28 -1.01 1 36 0.26

Structural Alerts

There are 4 structural alerts for CHEMBL1742466. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C07 - BETA BLOCKING AGENTS
C07A - BETA BLOCKING AGENTS
C07AB - Beta blocking agents, selective
C07AB14 - landiolol

ChemSpider ChemSpider:WMDSZGFJQKSLLH-RBBKRZOGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742466



ACToR 133242-30-5
ChEBI 135809
DrugBank DB12212
DrugCentral 1545
EPA CompTox Dashboard DTXSID10158026
FDA SRS 62NWQ924LH
Nikkaji J477.155I
PubChem 114905
PubChem: Thomson Pharma 14909221
SureChEMBL SCHEMBL121446
ZINC ZINC000003929810

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