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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL208641
CHEMBL208641
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H17N7O3S5

Additional synonyms for CHEMBL208641 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)NC2=NCCN2C(=S)SN3CCN4C(=S)SN=C34
Standard InChI InChI=1S/C16H17N7O3S5/c1-10(24)18-11-2-4-12(5-3-11)31(25,26) ...
Download InChI
Standard InChI Key SUPANDUYJGNING-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL208641

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
515.7 514.9996 2.04 4 111.93 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 2 2 10 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.66 - 1.63 1.63 2 31 0.47

Structural Alerts

There are 13 structural alerts for CHEMBL208641. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SUPANDUYJGNING-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL208641



PubChem 24205588
ZINC ZINC000040564998

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