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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107447
CHEMBL2107447
Compound Name NETICONAZOLE
ChEMBL Synonyms NETICONAZOLE | NETICONAZOLE HYDROCHLORIDE
Max Phase 0
Trade Names
Molecular Formula C17H22N2OS

Additional synonyms for CHEMBL2107447 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCOc1ccccc1\C(=C/SC)\n2ccnc2
Standard InChI InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21 ...
Download InChI
Standard InChI Key VWOIKFDZQQLJBJ-DTQAZKPQSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2107447

Molecule Features

CHEMBL2107447 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 NETICONAZOLE
The Cochrane Collaboration NETICONAZOLE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2107447. 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
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.332

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
302.4 302.1453 4.66 8 27.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.43 4.88 4.88 2 21 0.66

Structural Alerts

There are 2 structural alerts for CHEMBL2107447. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VWOIKFDZQQLJBJ-DTQAZKPQSA-N
PubChem SID: 170466035

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107447



ACToR 130726-68-0
ChEBI 135281
DrugCentral 1902
EPA CompTox Dashboard DTXSID4057633
FDA SRS KVL61ZF9UO
Nikkaji J395.864G
PubChem 5282433
PubChem: Thomson Pharma 14800578
SureChEMBL SCHEMBL150662
ZINC ZINC000013889772

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