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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1779395
CHEMBL1779395
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H15N5S

Additional synonyms for CHEMBL1779395 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nc2c3ccccc3nc(SCc4ccc5ccccc5n4)n2n1
Standard InChI InChI=1S/C20H15N5S/c1-13-21-19-16-7-3-5-9-18(16)23-20(25(19) ...
Download InChI
Standard InChI Key NUYJEGWRARPENQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1779395

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
357.4 357.1048 4.43 3 55.97 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.23 4.34 4.34 5 26 0.35

Structural Alerts

There are 1 structural alerts for CHEMBL1779395. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NUYJEGWRARPENQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1779395



BindingDB 50345090
Mcule MCULE-9026593002
PubChem 54586389
PubChem: Thomson Pharma 134423444
SureChEMBL SCHEMBL362925

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