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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2088221
CHEMBL2088221
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H18N6S

Additional synonyms for CHEMBL2088221 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(n1)c2sc(NCc3ccccc3)nc2c4ccc5ncnn5c4
Standard InChI InChI=1S/C22H18N6S/c1-15-6-5-9-18(26-15)21-20(17-10-11-19-24 ...
Download InChI
Standard InChI Key NWKVJLWADKJMIM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2088221

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
398.5 398.1314 4.33 5 96.24 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.69 2.72 2.72 5 29 0.48

Structural Alerts

There are 1 structural alerts for CHEMBL2088221. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NWKVJLWADKJMIM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2088221



BindingDB 50391138
PubChem 70697401
PubChem: Thomson Pharma 163534488
ZINC ZINC000084738674

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