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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1305245
CHEMBL1305245
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15N3O3S

Additional synonyms for CHEMBL1305245 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N1CCc2c(C1)sc3N=CN(C)C(=O)c23
Standard InChI InChI=1S/C13H15N3O3S/c1-3-19-13(18)16-5-4-8-9(6-16)20-11-10( ...
Download InChI
Standard InChI Key XEUWCGJKJWBLBJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1305245

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
293.4 293.0834 1.51 1 64.43 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.35 1.56 1.56 2 20 0.8

Structural Alerts

There are 1 structural alerts for CHEMBL1305245. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XEUWCGJKJWBLBJ-UHFFFAOYSA-N
PubChem SID: 26728262

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1305245



eMolecules 5840692
IBM Patent System DECD9D98EE2B9AC0E68C024F4E36123D
Mcule MCULE-1890741515
MolPort MolPort-002-839-810
PubChem 2816749
SureChEMBL SCHEMBL969761
ZINC ZINC000000160390

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