ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL187864
CHEMBL187864
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H32F3N5O4S

Additional synonyms for CHEMBL187864 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC[C@H](NC(=O)O[C@H](Cn1cnc(c1)c2ccc(cc2)C(F)(F)F)C(C)(C)C ...
Download SMILES
Standard InChI InChI=1S/C27H32F3N5O4S/c1-5-6-7-19(22(36)23(37)34-24-31-12-1 ...
Download InChI
Standard InChI Key MCTBHWIGQYRUBZ-PZJWPPBQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL187864

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
579.7 579.2127 5.93 11 115.21 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 2 9 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.45 5.38 5.07 3.1 3 40 0.27

Structural Alerts

There are 9 structural alerts for CHEMBL187864. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MCTBHWIGQYRUBZ-PZJWPPBQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL187864



BindingDB 50169497
PubChem 10303657
PubChem: Thomson Pharma 15310367
ZINC ZINC000028461185

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