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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL106850
CHEMBL106850
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C42H68N6O6S

Additional synonyms for CHEMBL106850 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@H](C)C ...
Download SMILES
Standard InChI InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45- ...
Download InChI
Standard InChI Key OFDNQWIFNXBECV-IFVCDVSXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL106850

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
785.1 784.4921 5.19 21 133.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 2 2 12 2 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.81 7.39 5.44 5.14 2 55 0.18

Structural Alerts

There are 1 structural alerts for CHEMBL106850. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OFDNQWIFNXBECV-IFVCDVSXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL106850



Nikkaji J359.716D
PubChem 15597813
ZINC ZINC000095546259

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