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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 ...
Download InChI
Standard InChI Key AICPZFOVJMLAFN-UHFFFAOYSA-N

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

Structural Alerts

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

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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