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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL87846
CHEMBL87846
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C32H35N5O5

Additional synonyms for CHEMBL87846 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/C32H35N5O5/c1-31(19-22-20-33-28-8-4-3-7-27(22)28,36 ...
Download InChI
Standard InChI Key DMQGYVMAKLBBJM-HKBQPEDESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL87846

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
569.7 569.2638 5.92 9 149.39 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.21 - 6.36 6.36 4 42 0.13

Structural Alerts

There are 7 structural alerts for CHEMBL87846. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DMQGYVMAKLBBJM-HKBQPEDESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL87846



BindingDB 50071738
PubChem 44321158
ZINC ZINC000026576043

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