ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1271047
CHEMBL1271047
Compound Name
ChEMBL Synonyms ZK-93426
Max Phase 0
Trade Names
Molecular Formula C18H20N2O3

Additional synonyms for CHEMBL1271047 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1ncc2[nH]c3cccc(OC(C)C)c3c2c1C
Standard InChI InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-1 ...
Download InChI
Standard InChI Key VMDUABMKBUKKPG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1271047

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
312.4 312.1474 4 5 64.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.77 4.38 4.37 3 23 0.72

Structural Alerts

There are 1 structural alerts for CHEMBL1271047. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VMDUABMKBUKKPG-UHFFFAOYSA-N
PubChem SID: 26755020
Wikipedia ZK-93426

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1271047



ACToR 89592-45-0
BindingDB 50329658
ChEBI 93201
Guide to Pharmacology 4347
IBM Patent System 497443080CE2048822FF1A38CFCCA050
LINCS LSM-3530
Nikkaji J248.010G
PubChem 115210
PubChem: Thomson Pharma 14752260
SureChEMBL SCHEMBL195334
ZINC ZINC000005857864

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