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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1616433
CHEMBL1616433
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H33N3O5S

Additional synonyms for CHEMBL1616433 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCC ...
Download SMILES
Standard InChI InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4, ...
Download InChI
Standard InChI Key NPGNOVNWUSPMDP-HLLBOEOZSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1616433

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
439.6 439.2141 2.41 5 88.51 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.11 1.38 .62 0 30 0.21

Structural Alerts

There are 11 structural alerts for CHEMBL1616433. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NPGNOVNWUSPMDP-HLLBOEOZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1616433



ACToR 32886-97-8
ChEBI 51210
DrugBank DB01605
EPA CompTox Dashboard DTXSID7048538
Human Metabolome Database HMDB0015543
IBM Patent System 21751E7FD2D3ADEF60EBCE61D809F7C1
PubChem 115163
SureChEMBL SCHEMBL33907

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