ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL313346
CHEMBL313346
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H34N6O4

Additional synonyms for CHEMBL313346 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc3cccc(c3)[N+](=O)[O-])C(=O ...
Download SMILES
Standard InChI InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-13-4-3-12-25(22)26, ...
Download InChI
Standard InChI Key RNQDZMJJXVOUFD-PMERELPUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL313346

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
554.7 554.2642 5.61 9 142.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 2 10 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.74 5.65 6.58 6.57 4 41 0.16

Structural Alerts

There are 6 structural alerts for CHEMBL313346. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RNQDZMJJXVOUFD-PMERELPUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL313346



BindingDB 50071737
PubChem 44321246
ZINC ZINC000026576814

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