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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2087965
CHEMBL2087965
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H18N6S

Additional synonyms for CHEMBL2087965 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(n1)c2nc(NCc3ccccc3)sc2c4ccc5ncnn5c4
Standard InChI InChI=1S/C22H18N6S/c1-15-6-5-9-18(26-15)20-21(17-10-11-19-24 ...
Download InChI
Standard InChI Key GSCVYTUEFYPEHY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2087965

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 4.84 5 68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.58 2.72 2.72 5 29 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL2087965. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GSCVYTUEFYPEHY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2087965



BindingDB 50391166
PubChem 70682754
PubChem: Thomson Pharma 163532794
ZINC ZINC000084733205

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