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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2017214
CHEMBL2017214
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H26N8S

Additional synonyms for CHEMBL2017214 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CCNCC5
Standard InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25- ...
Download InChI
Standard InChI Key HFLMLZKGLUEWBU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2017214

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
422.6 422.2001 3.12 7 90.89 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.4 4.93 3.89 3 30 0.5

Structural Alerts

There are no structural alerts for CHEMBL2017214

Compound Cross References

ChemSpider ChemSpider:HFLMLZKGLUEWBU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2017214



BindingDB 50380246
MolPort MolPort-046-418-082
PDBe XNB
PubChem 53348216
PubChem: Thomson Pharma 125089947
SureChEMBL SCHEMBL19024009
ZINC ZINC000072316202

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