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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1578769
CHEMBL1578769
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H13N3O2S

Additional synonyms for CHEMBL1578769 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1ccc(cc1)n2c(S)nnc2c3occc3
Standard InChI InChI=1S/C14H13N3O2S/c1-2-18-11-7-5-10(6-8-11)17-13(15-16-14 ...
Download InChI
Standard InChI Key LDDIAGDYZRPALL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1578769

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
287.3 287.0728 3.21 4 53.08 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.22 4.97 2.46 3 20 0.75

Structural Alerts

There are 5 structural alerts for CHEMBL1578769. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LDDIAGDYZRPALL-UHFFFAOYSA-N
PubChem SID: 858989

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1578769



BindingDB 38557
eMolecules 4462574 837499
Mcule MCULE-7413260389
MolPort MolPort-000-871-422 MolPort-002-572-607
PubChem 660292
ZINC ZINC000006499338

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