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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1834096
CHEMBL1834096
Compound Name
ChEMBL Synonyms CH-5015765
Max Phase 0
Trade Names
Molecular Formula C16H13ClN4OS

Additional synonyms for CHEMBL1834096 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34
Standard InChI InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)13-10-4- ...
Download InChI
Standard InChI Key FPTCGMGLTQPTGE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1834096

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
344.8 344.0499 3.68 2 73.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.61 4.2 4.2 3 23 0.71

Structural Alerts

There are 1 structural alerts for CHEMBL1834096. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FPTCGMGLTQPTGE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1834096



BindingDB 50354813
IBM Patent System 0F4DEFECAF8C42CB8CA8E1AE4AF3D39B
Nikkaji J2.908.622B
PDBe B2X
PubChem 49784944
PubChem: Thomson Pharma 103057549
SureChEMBL SCHEMBL9911698
ZINC ZINC000072126864

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