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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL447385
CHEMBL447385
Compound Name CONVOLUTINDOLE A
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17Br3N2O2

Additional synonyms for CHEMBL447385 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(Br)cc(Br)c2c(CCN(C)C)c(Br)n(OC)c12
Standard InChI InChI=1S/C14H17Br3N2O2/c1-18(2)6-5-8-11-9(15)7-10(16)13(20-3 ...
Download InChI
Standard InChI Key KPTXBOJWIDAMOS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL447385

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
485 481.884 4.1 5 26.63 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.69 4.06 2.75 2 21 0.64

Structural Alerts

There are 2 structural alerts for CHEMBL447385. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KPTXBOJWIDAMOS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL447385



EPA CompTox Dashboard DTXSID50415867
Nikkaji J1.763.732K
NMRShiftDB 76533
PubChem 5324072
PubChem: Thomson Pharma 16090276
SureChEMBL SCHEMBL16992593

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