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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1880767
CHEMBL1880767
Compound Name CRUFOMATE
ChEMBL Synonyms CRUFOMATE
Max Phase 0
Trade Names
Molecular Formula C12H19ClNO3P

Additional synonyms for CHEMBL1880767 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C
Standard InChI InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15, ...
Download InChI
Standard InChI Key BOFHKBLZOYVHSI-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1880767

Molecule Features

CHEMBL1880767 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 CRUFOMATE
The Cochrane Collaboration CRUFOMATE

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 CHEMBL1880767. 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
CHEMBL4017 Sodium channel protein type X alpha subunit Rattus norvegicus 0.448
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.395

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.534
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.341

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
291.7 291.0791 3.99 4 47.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .05 3.39 3.39 1 18 0.85

Structural Alerts

There are 6 structural alerts for CHEMBL1880767. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BOFHKBLZOYVHSI-UHFFFAOYSA-N
PubChem SID: 144212579 SID: 26757234

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1880767



ACToR 299-86-5
ChEBI 82111
EPA CompTox Dashboard DTXSID1037515
IBM Patent System 030F5840F4850DB9EEEF30E5829476BA
KEGG Ligand C18972
Nikkaji J5.472K
PubChem 9300
PubChem: Thomson Pharma 15345206
SureChEMBL SCHEMBL121165

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