ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104508
CHEMBL2104508
Compound Name XIPRANOLOL
ChEMBL Synonyms XIPRANOLOL | BS 7977 D [AS DIHYDROCHLORIDE]
Max Phase 0
Trade Names
Molecular Formula C23H33NO2

Additional synonyms for CHEMBL2104508 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NCC(O)COC(c1c(C)cccc1C)c2c(C)cccc2C
Standard InChI InChI=1S/C23H33NO2/c1-15(2)24-13-20(25)14-26-23(21-16(3)9-7- ...
Download InChI
Standard InChI Key NCDUZGLNHCZFNZ-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104508

Molecule Features

CHEMBL2104508 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 XIPRANOLOL
The Cochrane Collaboration XIPRANOLOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104508. 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
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL1878 Calcium sensing receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.999
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.999
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.999
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.638
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.616
CHEMBL5522 Transient receptor potential cation channel subfamily V member 3 Homo sapiens 0.211



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.999
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.998
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.998
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.996
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.993
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.986
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.890
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.699
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.502

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
355.5 355.2511 4.39 8 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
13.91 9.1 4.47 2.66 2 26 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL2104508. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NCDUZGLNHCZFNZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104508



ACToR 19179-78-3
IBM Patent System E6A2CB2B960E7999CB62CFE68EC32A59
Nikkaji J10.971A
PubChem 65692
PubChem: Thomson Pharma 15496963
SureChEMBL SCHEMBL1254753

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