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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL198776
CHEMBL198776
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C41H51N9O5

Additional synonyms for CHEMBL198776 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N) ...
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Standard InChI InChI=1S/C41H51N9O5/c42-36(51)25-47-38(53)35(23-30-24-46-32- ...
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Standard InChI Key IEDHIIRPKOOLHF-ONALLGOCSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL198776

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
749.9 749.4013 2.04 18 239.68 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 8 2 14 11 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.29 13.39 3.45 1.45 4 55 0.04

Structural Alerts

There are 5 structural alerts for CHEMBL198776. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IEDHIIRPKOOLHF-ONALLGOCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL198776



BindingDB 50174082

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