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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104053
CHEMBL2104053
Compound Name ADAFENOXATE
ChEMBL Synonyms ADAFENOXATE
Max Phase 0
Trade Names
Molecular Formula C20H26ClNO3

Additional synonyms for CHEMBL2104053 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(OCC(=O)OCCNC23CC4CC(CC(C4)C2)C3)cc1
Standard InChI InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5 ...
Download InChI
Standard InChI Key PLSMXIQMWYSHIV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104053

Molecule Features

CHEMBL2104053 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ADAFENOXATE
The Cochrane Collaboration ADAFENOXATE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104053. 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
CHEMBL2409 Epoxide hydratase Homo sapiens 1.000
CHEMBL4140 Epoxide hydratase Mus musculus 1.000
CHEMBL1968 Epoxide hydrolase 1 Homo sapiens 0.804

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2409 Epoxide hydratase Homo sapiens 1.000
CHEMBL4140 Epoxide hydratase Mus musculus 1.000
CHEMBL4143 Calpain 2 Sus scrofa 0.564
CHEMBL1968 Epoxide hydrolase 1 Homo sapiens 0.355
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.223

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
363.9 363.1601 3.82 7 47.56 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.85 5.98 4.53 1 25 0.59

Structural Alerts

There are 5 structural alerts for CHEMBL2104053. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PLSMXIQMWYSHIV-UHFFFAOYSA-N
PubChem SID: 144205518

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104053



ACToR 82168-26-1
EPA CompTox Dashboard DTXSID4046280
FDA SRS B8VQU4C05J
IBM Patent System 1A57261884E9A7C57A949CC93675AAB6
PubChem 64517
PubChem: Thomson Pharma 15423803
SureChEMBL SCHEMBL194591
ZINC ZINC000004214735

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