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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL502276
CHEMBL502276
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H38N2O2

Additional synonyms for CHEMBL502276 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCN1C=C(C(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)c5cc(ccc15)C(C)C
Standard InChI InChI=1S/C28H38N2O2/c1-4-5-6-9-30-17-24(26(31)23-13-22(18(2) ...
Download InChI
Standard InChI Key KUMKLUDNETVLDS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL502276

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
434.6 434.2933 5.86 7 49.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 1 4 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.17 2.06 5.55 5.55 1 32 0.43

Structural Alerts

There are 4 structural alerts for CHEMBL502276. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KUMKLUDNETVLDS-UHFFFAOYSA-N
Wikipedia SER-601

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL502276



BindingDB 50272388
eMolecules 31206101
EPA CompTox Dashboard DTXSID80648525
MolPort MolPort-023-276-849
PubChem 25034551
PubChem: Thomson Pharma 57303720
SureChEMBL SCHEMBL17562961
ZINC ZINC000040977160

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