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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL95116
CHEMBL95116
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C36H54N4O7

Additional synonyms for CHEMBL95116 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C) ...
Download SMILES
Standard InChI InChI=1S/C36H54N4O7/c1-25(2)32(34(44)37-23-29(41)24-40-16-18 ...
Download InChI
Standard InChI Key BVKOLKJKMVRTSB-QUMXDLMTSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL95116

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
654.9 654.3993 2.68 16 149.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 5 1 11 5 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.09 6.51 3.75 3.7 2 47 0.19

Structural Alerts

There are 4 structural alerts for CHEMBL95116. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BVKOLKJKMVRTSB-QUMXDLMTSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL95116



Nikkaji J426.055D
PubChem 5479294

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