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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3186966
CHEMBL3186966
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C34H40ClNO4

Additional synonyms for CHEMBL3186966 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(c1)c(CC(=O)OC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)c(C)n2C ...
Download SMILES
Standard InChI InChI=1S/C34H40ClNO4/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-20- ...
Download InChI
Standard InChI Key CFIGYZZVJNJVDQ-LMJOQDENSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3186966

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
562.2 561.2646 8.81 12 57.53 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 2 5 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 10.19 10.19 3 40 0.16

Structural Alerts

There are 4 structural alerts for CHEMBL3186966. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CFIGYZZVJNJVDQ-LMJOQDENSA-N
PubChem SID: 170466014

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3186966



ACToR 85801-02-1
ChEBI 31698
EPA CompTox Dashboard DTXSID9057844
FDA SRS MB2386WGG8
MolPort MolPort-035-757-562
Nikkaji J23.009J J354.991G
PubChem 5282183
PubChem: Drugs of the Future 12012819
PubChem: Thomson Pharma 14935291
SureChEMBL SCHEMBL220718
ZINC ZINC000003872912

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