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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL39106
CHEMBL39106
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H13IN2O2S

Additional synonyms for CHEMBL39106 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES I.CC(=O)Oc1ccc2c(CCc3sc(N)nc23)c1
Standard InChI InChI=1S/C13H12N2O2S.HI/c1-7(16)17-9-3-4-10-8(6-9)2-5-11-12( ...
Download InChI
Standard InChI Key RZVHNWFWKMVRSL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL39106

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
260.3 260.0619 2.42 1 65.21 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.66 1.36 1.36 2 18 0.63

Structural Alerts

There are 5 structural alerts for CHEMBL39106. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RZVHNWFWKMVRSL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL39106



BindingDB 50451378
PubChem 44286577 10200261
PubChem: Thomson Pharma 15198359
SureChEMBL SCHEMBL3991649

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