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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1206880
CHEMBL1206880
Compound Name
ChEMBL Synonyms CL-191121
Max Phase 0
Trade Names
Molecular Formula C15H22N2O5S

Additional synonyms for CHEMBL1206880 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3C ...
Download SMILES
Standard InChI InChI=1S/C15H22N2O5S/c1-6-11-10(7(2)18)14(19)17(11)12(15(20) ...
Download InChI
Standard InChI Key HTXPDRHSGPNWKA-VRGHXPGPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1206880

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
342.4 342.1249 -0.01 5 113.09 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.29 9.47 -2.69 -5.2 0 23 0.6

Structural Alerts

There are 3 structural alerts for CHEMBL1206880. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HTXPDRHSGPNWKA-VRGHXPGPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1206880



BindingDB 50403733
PubChem 9906050
PubChem: Thomson Pharma 14875791
SureChEMBL SCHEMBL14769586
ZINC ZINC000003808350

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