ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL288816
CHEMBL288816
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C35H37N3O5S2

Additional synonyms for CHEMBL288816 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccc(CSC(C)C)cc4c5c6CNC(= ...
Download SMILES
Standard InChI InChI=1S/C35H37N3O5S2/c1-17(2)44-15-19-7-9-24-21(11-19)28-29 ...
Download InChI
Standard InChI Key SIHPNVHZKXZMMW-DBGXEVAWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL288816

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
643.8 643.2175 6.94 7 94.72 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 2 2 8 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.94 - 7.23 7.23 5 45 0.19

Structural Alerts

There are 2 structural alerts for CHEMBL288816. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SIHPNVHZKXZMMW-DBGXEVAWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL288816



PubChem 9939328
PubChem: Thomson Pharma 14912535 15808002
SureChEMBL SCHEMBL15289975
ZINC ZINC000003955489

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