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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2031485
CHEMBL2031485
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H27N3O3S

Additional synonyms for CHEMBL2031485 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1CCCN([C@@H]1CNC(=O)c2cccc3occc23)C(=O)c4nc(C)sc4c5cc ...
Download SMILES
Standard InChI InChI=1S/C27H27N3O3S/c1-17-8-7-14-30(27(32)24-25(34-18(2)29- ...
Download InChI
Standard InChI Key ZSFKTFCHCZQVDT-VGOFRKELSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2031485

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
473.6 473.1773 4.62 5 103.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.73 3.83 3.83 4 34 0.46

Structural Alerts

There are no structural alerts for CHEMBL2031485

Compound Cross References

ChemSpider ChemSpider:ZSFKTFCHCZQVDT-VGOFRKELSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2031485



BindingDB 50384423
PubChem 70683741
SureChEMBL SCHEMBL15184210
ZINC ZINC000084652894

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