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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2063398
CHEMBL2063398
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H18N2O2S

Additional synonyms for CHEMBL2063398 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Standard InChI InChI=1S/C10H18N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12- ...
Download InChI
Standard InChI Key RGIKRHKHRAAZIO-CIUDSAMLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2063398

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
230.3 230.1089 0.7 5 61.36 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.9 - 1 1 0 15 0.48

Structural Alerts

There are 5 structural alerts for CHEMBL2063398. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RGIKRHKHRAAZIO-CIUDSAMLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2063398



BindingDB 50388927
IBM Patent System FE0E45C52D32164B87446FAC4E3BB79A
Nikkaji J1.403.363G
PubChem 10082587
PubChem: Thomson Pharma 15068758
SureChEMBL SCHEMBL6892316
ZINC ZINC000034182012

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