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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1945189
CHEMBL1945189
Compound Name ROSEOPHILIN
ChEMBL Synonyms Roseofilin
Max Phase 0
Trade Names
Molecular Formula C27H33ClN2O2

Additional synonyms for CHEMBL1945189 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(oc1C2=C3N=C4CCCCCCCC[C@@H]2[C@@H](C(C)C)C3=C4)c5[nH]c ...
Download SMILES
Standard InChI InChI=1S/C27H33ClN2O2/c1-16(2)23-18-11-9-7-5-4-6-8-10-17-14- ...
Download InChI
Standard InChI Key AKRWVQHAEBBOTI-WZONZLPQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1945189

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
453 452.2231 7.75 4 50.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 1 4 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.19 7.41 6.51 2 32 0.52

Structural Alerts

There are no structural alerts for CHEMBL1945189

Compound Cross References

ChemSpider ChemSpider:AKRWVQHAEBBOTI-WZONZLPQSA-N
Wikipedia Roseophilin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1945189



Nikkaji J725.226I
PubChem: Thomson Pharma 16234072 16126447
ZINC ZINC000012971207

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