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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL408849
CHEMBL408849
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H14ClN5OS

Additional synonyms for CHEMBL408849 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(Cl)c1NC(=O)c2ccc3nc(Nc4ccncn4)sc3c2
Standard InChI InChI=1S/C19H14ClN5OS/c1-11-3-2-4-13(20)17(11)25-18(26)12-5- ...
Download InChI
Standard InChI Key IOOBCJICSNTUDK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL408849

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
395.9 395.0608 5.04 4 79.8 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.77 3.42 3.09 3.09 4 27 0.51

Structural Alerts

There are 1 structural alerts for CHEMBL408849. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IOOBCJICSNTUDK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL408849



BindingDB 50131122
Nikkaji J2.018.584H
PubChem 44321008
ZINC ZINC000013536536

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