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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1339015
CHEMBL1339015
Compound Name
ChEMBL Synonyms NSC-32984
Max Phase 0
Trade Names
Molecular Formula C21H23NO5

Additional synonyms for CHEMBL1339015 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2CCN(C)Cc3c(CC(=O)c2cc1OC)ccc4OCOc34
Standard InChI InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)1 ...
Download InChI
Standard InChI Key XPOJSWHIKCNLEQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1339015

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
369.4 369.1576 2.85 2 57.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.86 2.07 1.48 2 27 0.81

Structural Alerts

There are 1 structural alerts for CHEMBL1339015. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XPOJSWHIKCNLEQ-UHFFFAOYSA-N
PubChem SID: 11113303 SID: 24824279 SID: 26664418 SID: 26754360 SID: 50109828

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1339015



ACToR 482-74-6
Brenda 175571
eMolecules 4784003
EPA CompTox Dashboard DTXSID40197463
FDA SRS MW13X5YK4A
IBM Patent System 547AE6AA085423A6B3EAE9F1AF779717
Mcule MCULE-4680595689
MolPort MolPort-001-742-769
Nikkaji J5.982J
PubChem 72616
PubChem: Thomson Pharma 14954151
SureChEMBL SCHEMBL178039
ZINC ZINC000019632726

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