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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127671
CHEMBL127671
Compound Name
ChEMBL Synonyms HU-345 | HU-336
Max Phase 0
Trade Names
Molecular Formula C21H24O3

Additional synonyms for CHEMBL127671 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC1=CC(=O)C2=C(OC(C)(C)c3ccc(C)cc23)C1=O
Standard InChI InChI=1S/C21H24O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-10- ...
Download InChI
Standard InChI Key UFDYTRQMIXJHTH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL127671

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
324.4 324.1725 4.95 4 43.37 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.7 6.7 1 24 0.58

Structural Alerts

There are 9 structural alerts for CHEMBL127671. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UFDYTRQMIXJHTH-UHFFFAOYSA-N
Wikipedia HU-345

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127671



PubChem 11198119
PubChem: Thomson Pharma 16279826
SureChEMBL SCHEMBL12703115
ZINC ZINC000043365988

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