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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742404
CHEMBL1742404
Compound Name RONACTOLOL
ChEMBL Synonyms RONACTOLOL
Max Phase 0
Trade Names
Molecular Formula C20H26N2O4

Additional synonyms for CHEMBL1742404 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C(=O)Nc2ccc(OCC(O)CNC(C)C)cc2
Standard InChI InChI=1S/C20H26N2O4/c1-14(2)21-12-17(23)13-26-19-10-6-16(7-1 ...
Download InChI
Standard InChI Key BPNZFFWEUGGXMC-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1742404

Molecule Features

CHEMBL1742404 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 RONACTOLOL
The Cochrane Collaboration RONACTOLOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1742404. 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 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.998
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.736
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.421
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.383
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.289
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.216



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.999
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.806
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.471
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.448

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
358.4 358.1893 2.69 9 79.82 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.04 9.44 1.93 -.15 2 26 0.64

Structural Alerts

There are 1 structural alerts for CHEMBL1742404. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BPNZFFWEUGGXMC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742404



ACToR 90895-85-5
IBM Patent System E03D29DCC7BA45C768872DBC47BB6AE9
PubChem 65824
SureChEMBL SCHEMBL1254628

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