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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2401954
CHEMBL2401954
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H25ClN6O6S

Additional synonyms for CHEMBL2401954 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NCc5ccc ...
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Standard InChI InChI=1S/C28H25ClN6O6S/c1-30-27(38)28-12-19(28)22(23(36)24(2 ...
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Standard InChI Key VCBOOPKKNOXUFP-WANRRHMFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2401954

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
609.1 608.1245 1.77 6 179.56 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 5 1 12 5 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-1.91 1.06 1.79 -1.71 4 42 0.16

Structural Alerts

There are 5 structural alerts for CHEMBL2401954. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VCBOOPKKNOXUFP-WANRRHMFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2401954



BindingDB 50437188
PubChem 57524978
PubChem: Thomson Pharma 137282664
ZINC ZINC000096273094

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