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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL485351
CHEMBL485351
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H30N8OS

Additional synonyms for CHEMBL485351 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Sc4ccc(NC(=O)CC)cc4)n2
Standard InChI InChI=1S/C23H30N8OS/c1-4-22(32)24-17-6-8-18(9-7-17)33-23-26- ...
Download InChI
Standard InChI Key SUIPNNKRHBDYHW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL485351

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
466.6 466.2263 3.89 8 102.07 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
- 7.61 2.69 2.27 3 33 0.43

Structural Alerts

There are no structural alerts for CHEMBL485351

Compound Cross References

ChemSpider ChemSpider:SUIPNNKRHBDYHW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL485351



BindingDB 50277640
IBM Patent System AECE3278E8359CC5D6F6C5E623507774
PubChem 10322308
PubChem: Thomson Pharma 15331781
SureChEMBL SCHEMBL12338735
ZINC ZINC000038515187

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