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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12058
CHEMBL12058
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H14N4S

Additional synonyms for CHEMBL12058 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=N)Nc1nnc(s1)c2ccccc2c3ccccc3
Standard InChI InChI=1S/C16H14N4S/c1-11(17)18-16-20-19-15(21-16)14-10-6-5-9 ...
Download InChI
Standard InChI Key PAEBFMYBIMNXQL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12058

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
294.4 294.0939 4.28 3 61.66 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.11 4.62 4.61 3 21 0.56

Structural Alerts

There are 5 structural alerts for CHEMBL12058. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PAEBFMYBIMNXQL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12058



PubChem 13949137
ZINC ZINC000026028056

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