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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2063926
CHEMBL2063926
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H35N9S

Additional synonyms for CHEMBL2063926 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CCN(CC5)C6CCNCC6
Standard InChI InChI=1S/C26H35N9S/c1-36-21-5-3-2-4-20(21)31-25-22-23(24(30- ...
Download InChI
Standard InChI Key QEMQWMRZJAAQSZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2063926

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
505.7 505.2736 3.58 8 94.13 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 3 1 9 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.27 4.87 2.17 3 36 0.39

Structural Alerts

There are no structural alerts for CHEMBL2063926

Compound Cross References

ChemSpider ChemSpider:QEMQWMRZJAAQSZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2063926



BindingDB 50389320
PubChem 66552478
PubChem: Thomson Pharma 152145309
ZINC ZINC000084654286

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