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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104169
CHEMBL2104169
Compound Name CROTOXYFOS
ChEMBL Synonyms CROTOXYFOS
Max Phase 0
Trade Names
Molecular Formula C14H19O6P

Additional synonyms for CHEMBL2104169 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COP(=O)(OC)O\C(=C\C(=O)OC(C)c1ccccc1)\C
Standard InChI InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2 ...
Download InChI
Standard InChI Key XXXSILNSXNPGKG-ZHACJKMWSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104169

Molecule Features

CHEMBL2104169 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 CROTOXYFOS
The Cochrane Collaboration CROTOXYFOS

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104169. 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
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.961
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.926

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.807
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.807
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.755
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.422
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.217

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
314.3 314.0919 3.61 7 71.06 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.36 2.36 1 21 0.33

Structural Alerts

There are 10 structural alerts for CHEMBL2104169. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XXXSILNSXNPGKG-ZHACJKMWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104169



ACToR 7700-17-6 16825-37-9 326-12-5
Brenda 20199
ChEBI 82110
EPA CompTox Dashboard DTXSID6037514
KEGG Ligand C18971
PubChem 5371578
PubChem: Thomson Pharma 15371169
SureChEMBL SCHEMBL117697

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