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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL51173
CHEMBL51173
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H31N5O4S

Additional synonyms for CHEMBL51173 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N4C ...
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Standard InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(3 ...
Download InChI
Standard InChI Key XXTWZTPVNIYSJZ-XMMPIXPASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL51173

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
521.6 521.2097 2.14 9 145.45 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 1 9 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.09 11.73 1.57 -.45 3 37 0.25

Structural Alerts

There are 7 structural alerts for CHEMBL51173. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XXTWZTPVNIYSJZ-XMMPIXPASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL51173



BindingDB 50037996
IBM Patent System F1109A5CAC07DC30F6B09B79C8F07E2B
Nikkaji J414.094J
PDBe MID
PubChem 445157
PubChem: Thomson Pharma 14762881
SureChEMBL SCHEMBL9189122
ZINC ZINC000003807246

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