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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL405908
CHEMBL405908
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C32H36N6O5

Additional synonyms for CHEMBL405908 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(nc1)C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc5ccc ...
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Standard InChI InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37 ...
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Standard InChI Key NNFUWNLENRUDHR-HKBQPEDESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL405908

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
584.7 584.2747 5.62 10 151.28 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 2 11 4 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.6 4.63 6.89 6.89 4 43 0.14

Structural Alerts

There are 7 structural alerts for CHEMBL405908. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NNFUWNLENRUDHR-HKBQPEDESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL405908



BindingDB 50071739
eMolecules 36500414
EPA CompTox Dashboard DTXSID90431389
FDA SRS JT21Y57650
Guide to Pharmacology 626
IBM Patent System F80E6031106321F1B846CD5C9A6A660E
MolPort MolPort-006-822-704
PubChem 9829828
PubChem: Thomson Pharma 14813445 14789002
SureChEMBL SCHEMBL397897
ZINC ZINC000003951093

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