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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2163394
CHEMBL2163394
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H33N9O2S

Additional synonyms for CHEMBL2163394 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NC5CCCC5)cc3)nn6 ...
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Standard InChI InChI=1S/C28H33N9O2S/c1-18-15-24(34-33-18)31-26-23-7-4-13-37 ...
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Standard InChI Key MXHHONGZVDTFNW-LJQANCHMSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2163394

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
559.7 559.2478 3.97 9 132.34 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 4 1 11 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.37 6.77 4.35 4.25 4 40 0.24

Structural Alerts

There are no structural alerts for CHEMBL2163394

Compound Cross References

ChemSpider ChemSpider:MXHHONGZVDTFNW-LJQANCHMSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2163394



BindingDB 50394779
PubChem 57384510
PubChem: Thomson Pharma 136914362
ZINC ZINC000095556746

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