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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL259479
CHEMBL259479
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H33ClN6O4S

Additional synonyms for CHEMBL259479 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OC(C)(C)C(=O)N4CCN(CC4 ...
Download SMILES
Standard InChI InChI=1S/C31H33ClN6O4S/c1-5-12-38-24-18-23(33-26(24)27(39)35 ...
Download InChI
Standard InChI Key AIVHUDXQWUQKOR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL259479

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
621.2 620.1973 6.01 7 130.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 2 10 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.51 4.23 4.23 4 43 0.27

Structural Alerts

There are no structural alerts for CHEMBL259479

Compound Cross References

ChemSpider ChemSpider:AIVHUDXQWUQKOR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL259479



BindingDB 50375415
PubChem 44451166
ZINC ZINC000029059051

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