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ChEMBL Statistics
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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

Structural Alerts

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

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL163701



BindinDB 50323910
eMolecules 26987401
IBM Patent System D08B42D514BBB110FF9AF106DD64F7C7
Nikkaji J384.301G
PubChem 15942731
PubChem: Drugs of the Future 22395470
SureChEMBL SCHEMBL11166256
ZINC ZINC27642247

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