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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL462561
CHEMBL462561
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H19ClN4O3S3

Additional synonyms for CHEMBL462561 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(c(S)cc1Cl)S(=O)(=O)NC2=Nc3cc(sc3C(=O)N2N)C(C)(C)C
Standard InChI InChI=1S/C17H19ClN4O3S3/c1-8-5-12(11(26)6-9(8)18)28(24,25)21 ...
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Standard InChI Key OOEDXACLPVGRIA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL462561

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
459 458.0308 3.52 3 107.08 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-2.91 - 3.64 1 3 28 0.41

Structural Alerts

There are 9 structural alerts for CHEMBL462561. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OOEDXACLPVGRIA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL462561



Nikkaji J2.434.380D
PubChem 21862561
ZINC ZINC000102236838

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