ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL255112
CHEMBL255112
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H36N4O2

Additional synonyms for CHEMBL255112 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@H]1CN(CCCc2cccc(NC(=O)C3CC3)c2)CC[C@@H]1n4c(C)nc5cc(C)c ...
Download SMILES
Standard InChI InChI=1S/C28H36N4O2/c1-19-9-12-25-24(16-19)29-20(2)32(25)26- ...
Download InChI
Standard InChI Key XXWKAPSDJYNICL-SVBPBHIXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL255112

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
460.6 460.2838 4.9 8 59.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.95 4.57 3.92 3 34 0.52

Structural Alerts

There are no structural alerts for CHEMBL255112

Compound Cross References

ChemSpider ChemSpider:XXWKAPSDJYNICL-SVBPBHIXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL255112



BindingDB 50371871
PubChem 44455444
ZINC ZINC000029129087

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