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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL170913
CHEMBL170913
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H23N3O3S2

Additional synonyms for CHEMBL170913 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)CS
Standard InChI InChI=1S/C16H23N3O3S2/c1-17-15(21)12(8-11-6-4-3-5-7-11)19-16 ...
Download InChI
Standard InChI Key OKCSKGPZIGXKHC-STQMWFEESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL170913

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
369.5 369.1181 0.24 9 87.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.16 - 1.8 1.66 1 24 0.47

Structural Alerts

There are 8 structural alerts for CHEMBL170913. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OKCSKGPZIGXKHC-STQMWFEESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL170913



BindingDB 50291446
PubChem 44383161
ZINC ZINC000028005578

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