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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL581336
CHEMBL581336
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H31N3O3S

Additional synonyms for CHEMBL581336 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1ccc(cc1)n2c(C)cc(C=C3SC(=Nc4ccccc4)N(C5CCCC5)C3=O) ...
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Standard InChI InChI=1S/C30H31N3O3S/c1-4-36-29(35)22-14-16-26(17-15-22)32-2 ...
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Standard InChI Key AICPZFOVJMLAFN-UHFFFAOYSA-N

Structural Alerts

There are 6 structural alerts for CHEMBL581336. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL581336

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
513.7 513.2086 6.76 7 89.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 2 6 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 7.15 7.15 3 37 0.26

Compound Cross References

ChemSpider ChemSpider:AICPZFOVJMLAFN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL581336



Mcule MCULE-7697579104
PubChem 44522369

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