ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2012525
CHEMBL2012525
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C91H142N32O18S2

Additional synonyms for CHEMBL2012525 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2) ...
Download SMILES
Standard InChI InChI=1S/C91H142N32O18S2/c92-35-5-3-17-61-77(131)117-65(18-4 ...
Download InChI
Standard InChI Key GOSCGOWKOMJBES-AXGRBTNASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2012525

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
2036.5 2035.0621 - - - -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
- - - - - -


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - - - - - -0

Structural Alerts

There are no structural alerts for CHEMBL2012525

Compound Cross References

ChemSpider ChemSpider:GOSCGOWKOMJBES-AXGRBTNASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2012525



BindingDB 50379088
PubChem 70689487 91930026

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