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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2088222
CHEMBL2088222
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H17N7S

Additional synonyms for CHEMBL2088222 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(n1)c2sc(NCc3cccc(c3)C#N)nc2c4ccc5ncnn5c4
Standard InChI InChI=1S/C23H17N7S/c1-15-4-2-7-19(28-15)22-21(18-8-9-20-26-1 ...
Download InChI
Standard InChI Key YVNIRHOSELPYAW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2088222

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
423.5 423.1266 4.71 5 91.79 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.61 2.21 2.21 5 31 0.44

Structural Alerts

There are 1 structural alerts for CHEMBL2088222. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YVNIRHOSELPYAW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2088222



BindingDB 50391137
PubChem 70689071
PubChem: Thomson Pharma 163534489
ZINC ZINC000084738676

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