ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL356478
CHEMBL356478
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H31N5O5

Additional synonyms for CHEMBL356478 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2CCN(CCN3C(=O)c4cc(ccc4N=C3c5ccc(cc5)N(C)C)[N+](=O)[O- ...
Download SMILES
Standard InChI InChI=1S/C29H31N5O5/c1-31(2)22-7-5-19(6-8-22)28-30-25-10-9-2 ...
Download InChI
Standard InChI Key NYPGJZWAUHDNPD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL356478

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
529.6 529.2325 4.11 8 102.97 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 0 1 10 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.05 2.61 1.72 4 39 0.25

Structural Alerts

There are 4 structural alerts for CHEMBL356478. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NYPGJZWAUHDNPD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL356478



BindingDB 50109793
PubChem 44368923
ZINC ZINC000013438326

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