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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104363
CHEMBL2104363
Compound Name INICARONE
ChEMBL Synonyms INICARONE
Max Phase 0
Trade Names
Molecular Formula C17H15NO2

Additional synonyms for CHEMBL2104363 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1oc2ccccc2c1C(=O)c3ccncc3
Standard InChI InChI=1S/C17H15NO2/c1-11(2)17-15(13-5-3-4-6-14(13)20-17)16(1 ...
Download InChI
Standard InChI Key FMDGBNOKORNXFS-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104363

Molecule Features

CHEMBL2104363 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 INICARONE
The Cochrane Collaboration INICARONE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104363. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.302

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
265.3 265.1103 4.18 3 43.1 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
- 2.59 3.13 3.13 3 20 0.67

Structural Alerts

There are 1 structural alerts for CHEMBL2104363. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FMDGBNOKORNXFS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104363



ACToR 39178-37-5
EPA CompTox Dashboard DTXSID30192407
FDA SRS 1EVW48QLUN
IBM Patent System ED9F42A33BC21BD757740786E3F82379
Nikkaji J15.811I
PubChem 65811
PubChem: Thomson Pharma 15392785
SureChEMBL SCHEMBL1814351
ZINC ZINC000000001569

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