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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1309282
CHEMBL1309282
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H17N5S

Additional synonyms for CHEMBL1309282 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCn1nnnc1NCc2ccc(SC)cc2
Standard InChI InChI=1S/C12H17N5S/c1-3-8-17-12(14-15-16-17)13-9-10-4-6-11(1 ...
Download InChI
Standard InChI Key WUHULPQXLCXLKZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1309282

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
263.4 263.1205 2.42 6 55.63 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.34 2.83 2.83 2 18 0.81

Structural Alerts

There are no structural alerts for CHEMBL1309282

Compound Cross References

ChemSpider ChemSpider:WUHULPQXLCXLKZ-UHFFFAOYSA-N
PubChem SID: 47195862

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1309282



eMolecules 2268046
Mcule MCULE-9660652290
MolPort MolPort-000-862-056
PubChem 834553
ZINC ZINC000000360509

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