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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL116127
CHEMBL116127
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H37N5O5

Additional synonyms for CHEMBL116127 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]3CCCN4[C@ ...
Download SMILES
Standard InChI InChI=1S/C31H37N5O5/c1-31(2,3)41-29(39)34-25(16-21-18-32-23- ...
Download InChI
Standard InChI Key JRSRZYFBWXHHNX-KKUQBAQOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL116127

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
559.7 559.2795 4.11 7 123.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 1 10 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.32 - 4.07 4.07 3 41 0.4

Structural Alerts

There are 4 structural alerts for CHEMBL116127. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JRSRZYFBWXHHNX-KKUQBAQOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL116127



BindingDB 50060327
Nikkaji J1.216.245F
PubChem 10626665
PubChem: Thomson Pharma 15657092
ZINC ZINC000026289308

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