ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1478530
CHEMBL1478530
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H22N2O3

Additional synonyms for CHEMBL1478530 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2NC(=O)C=Cc12
Standard InChI InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-1 ...
Download InChI
Standard InChI Key FKNXQNWAXFXVNW-BLLLJJGKSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1478530

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
290.4 290.163 2.04 5 85.35 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.73 9.43 1.74 -.25 2 21 0.68

Structural Alerts

There are 3 structural alerts for CHEMBL1478530. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FKNXQNWAXFXVNW-BLLLJJGKSA-N
PubChem SID: 11113915 SID: 144204492 SID: 170465820 SID: 26752069

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1478530



ACToR 72332-33-3
BindingDB 50167071
DrugBank DB01366
eMolecules 1933618
EPA CompTox Dashboard DTXSID5045673
Human Metabolome Database HMDB0015453
IBM Patent System C0371D26DD63D9A5C64596E019FAAE20
Nikkaji J239.392A
PharmGKB PA164748908
PubChem 688561
PubChem: Thomson Pharma 14775701 14800054
SureChEMBL SCHEMBL4633
ZINC ZINC000019632692

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