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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104560
CHEMBL2104560
Compound Name DEXTILIDINE
ChEMBL Synonyms DEXTILIDINE
Max Phase 0
Trade Names
Molecular Formula C17H23NO2

Additional synonyms for CHEMBL2104560 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)c2ccccc2
Standard InChI InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8 ...
Download InChI
Standard InChI Key WDEFBBTXULIOBB-WBVHZDCISA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104560

Molecule Features

CHEMBL2104560 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov DEXTILIDINE
The Cochrane Collaboration DEXTILIDINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104560. 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
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.624
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.606

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.346
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.266

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
273.4 273.1729 2.77 4 29.54 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.26 4.62 3.71 1 20 0.62

Structural Alerts

There are 3 structural alerts for CHEMBL2104560. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WDEFBBTXULIOBB-WBVHZDCISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104560



ACToR 32447-90-8 20380-58-9
ChEBI 77822
EPA CompTox Dashboard DTXSID9023671
FDA SRS 2728MV084C
IBM Patent System 65A3E0278345625A16D8A77F7A3628B2
Nikkaji J238.421C
PubChem 30131
PubChem: Thomson Pharma 14848479 15221988
SureChEMBL SCHEMBL25188
ZINC ZINC000002014722

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