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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2110841
CHEMBL2110841
Compound Name EXAPROLOL
ChEMBL Synonyms EXAPROLOL HYDROCHLORIDE | M.G. 8823
Max Phase 0
Trade Names
Molecular Formula C18H29NO2

Additional synonyms for CHEMBL2110841 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NCC(O)COc1ccccc1C2CCCCC2
Standard InChI InChI=1S/C18H29NO2/c1-14(2)19-12-16(20)13-21-18-11-7-6-10-17 ...
Download InChI
Standard InChI Key ABXHHEZNIJUQFM-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2110841

Molecule Features

CHEMBL2110841 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov EXAPROLOL
The Cochrane Collaboration EXAPROLOL

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
291.4 291.2198 3.47 7 41.49 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.88 9.43 4.14 2.04 1 21 0.81

Structural Alerts

There are 1 structural alerts for CHEMBL2110841. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ABXHHEZNIJUQFM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2110841



ACToR 55837-19-9
IBM Patent System 66B68CDEF147B62111D191880B4EF121
Nikkaji J19.834J
PubChem 65485
PubChem: Drugs of the Future 22395375
PubChem: Thomson Pharma 15468039
SureChEMBL SCHEMBL614255

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