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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL329650
CHEMBL329650
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H34N6O4

Additional synonyms for CHEMBL329650 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc3ccc(cc3)[N+](=O)[O-])C(=O ...
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Standard InChI InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-10-4-3-9-25(22)26,3 ...
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Standard InChI Key AFDXUTWMFMAQJO-PMERELPUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL329650

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
11.6 5.65 6.63 6.62 4 41 0.16

Structural Alerts

There are 7 structural alerts for CHEMBL329650. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AFDXUTWMFMAQJO-PMERELPUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL329650



BindingDB 50071735
eMolecules 36500416
Guide to Pharmacology 621
IBM Patent System 4233D75FB091396DBA98DE97E88AB8F7
MolPort MolPort-044-561-467
PubChem 9937534
PubChem: Thomson Pharma 14910724
SureChEMBL SCHEMBL6249801
ZINC ZINC000003951092

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