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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL388017
CHEMBL388017
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H30ClNO2

Additional synonyms for CHEMBL388017 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1c2ccc3NC(C)(C)C=C(C(C)OCCc4ccccc4Cl)c3c2
Standard InChI InChI=1S/C28H30ClNO2/c1-19(32-16-15-20-9-5-7-11-25(20)29)24- ...
Download InChI
Standard InChI Key LEVDGZJDDWYGIQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL388017

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
448 447.1965 7.25 7 30.49 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.75 7.67 7.67 3 32 0.41

Structural Alerts

There are no structural alerts for CHEMBL388017

Compound Cross References

ChemSpider ChemSpider:LEVDGZJDDWYGIQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL388017



BindingDB 18742
IBM Patent System 474B1D721BA342590242C4F25D44D463
PubChem 10366372
PubChem: Thomson Pharma 15379858
SureChEMBL SCHEMBL4702462

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