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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL57104
CHEMBL57104
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H28ClN5O3

Additional synonyms for CHEMBL57104 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(CC(=O)NNC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCCc4ccccc4)c ...
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Standard InChI InChI=1S/C28H28ClN5O3/c29-22-12-10-20(11-13-22)16-26(35)33-3 ...
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Standard InChI Key ZVTSSQGUQFITGV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL57104

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
518 517.1881 3.66 9 115.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 5 1 8 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.43 - 4.45 4.3 4 37 0.22

Structural Alerts

There are 8 structural alerts for CHEMBL57104. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZVTSSQGUQFITGV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL57104



BindingDB 50127518
PubChem 44300265

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