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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118055
CHEMBL118055
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H13N3S

Additional synonyms for CHEMBL118055 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1ccccc1NCc2c[nH]cn2
Standard InChI InChI=1S/C11H13N3S/c1-15-11-5-3-2-4-10(11)13-7-9-6-12-8-14-9 ...
Download InChI
Standard InChI Key HHQOMPROOBMQGY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL118055

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
219.3 219.083 2.74 4 40.71 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.9 6.33 1.17 1.06 2 15 0.78

Structural Alerts

There are no structural alerts for CHEMBL118055

Compound Cross References

ChemSpider ChemSpider:HHQOMPROOBMQGY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118055



BindingDB 50421575
Nikkaji J1.825.150G
PubChem 44343410

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