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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL484006
CHEMBL484006
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H34N8OS

Additional synonyms for CHEMBL484006 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(n2)N4CCN(CC4)C(C)(C)C) ...
Download SMILES
Standard InChI InChI=1S/C25H34N8OS/c1-6-23(34)26-18-7-9-19(10-8-18)35-24-28 ...
Download InChI
Standard InChI Key XAQZJRAEQPCWMI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL484006

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
494.7 494.2576 4.67 7 102.07 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.35 3.45 2.46 3 35 0.41

Structural Alerts

There are no structural alerts for CHEMBL484006

Compound Cross References

ChemSpider ChemSpider:XAQZJRAEQPCWMI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL484006



BindingDB 50277679
IBM Patent System 8A7C4A4EC1D53567D952AF2201CDA7A2
PubChem 10435854
PubChem: Thomson Pharma 15455646
SureChEMBL SCHEMBL12102820
ZINC ZINC000038852460

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