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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL163701
CHEMBL163701
Compound Name
ChEMBL Synonyms CP-47497
Max Phase 0
Trade Names
Molecular Formula C21H34O2

Additional synonyms for CHEMBL163701 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1
Standard InChI InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15- ...
Download InChI
Standard InChI Key ZWWRREXSUJTKNN-FUHWJXTLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL163701

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
318.5 318.2559 6.22 7 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 1 2 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.25 - 6.55 6.55 1 23 0.59

Structural Alerts

There are 3 structural alerts for CHEMBL163701. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZWWRREXSUJTKNN-FUHWJXTLSA-N
Wikipedia CP_47,497

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL163701



BindingDB 50323910
eMolecules 26987401
FDA SRS 9V4RAM3XWR
IBM Patent System D08B42D514BBB110FF9AF106DD64F7C7
Nikkaji J384.301G
PubChem 15942731
PubChem: Drugs of the Future 22395470
SureChEMBL SCHEMBL11166256
ZINC ZINC000027642247

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