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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1259216
CHEMBL1259216
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H24N6S

Additional synonyms for CHEMBL1259216 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCN(CC1)C2Cc3ccccc3Sc4ccc(cc24)c5nnn(C)n5
Standard InChI InChI=1S/C21H24N6S/c1-25-9-11-27(12-10-25)18-14-15-5-3-4-6-1 ...
Download InChI
Standard InChI Key VYGJNGJRTPHPPA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1259216

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
392.5 392.1783 2.87 2 50.08 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.93 3.59 2.7 3 28 0.67

Structural Alerts

There are no structural alerts for CHEMBL1259216

Compound Cross References

ChemSpider ChemSpider:VYGJNGJRTPHPPA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1259216



BindingDB 50328478
PubChem 49781232
PubChem: Thomson Pharma 103053729

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