ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL21178
CHEMBL21178
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H20N2O6

Additional synonyms for CHEMBL21178 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(NCCNC(C(=O)O)c1ccccc1O)c2ccccc2O
Standard InChI InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10 ...
Download InChI
Standard InChI Key PZZHMLOHNYWKIK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL21178

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
360.4 360.1321 -4.11 9 139.12 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 6 1 8 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.27 8.65 3.88 .37 2 26 0.25

Structural Alerts

There are 4 structural alerts for CHEMBL21178. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PZZHMLOHNYWKIK-UHFFFAOYSA-N
Wikipedia EDDHA

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL21178



ACToR 1170-02-1 6021-71-2
eMolecules 36092161
IBM Patent System D55D0DBACCF0EFB61080AB0FCCB8F4BA
MolPort MolPort-004-285-529
Nikkaji J22.190B
PubChem 14432
PubChem: Drugs of the Future 22395806
PubChem: Thomson Pharma 15076973
SureChEMBL SCHEMBL144838

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