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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2109793
CHEMBL2109793
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19N3S

Additional synonyms for CHEMBL2109793 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](\N=C(\S)/Nc1ccncc1)C(C)(C)C
Standard InChI InChI=1S/C12H19N3S/c1-9(12(2,3)4)14-11(16)15-10-5-7-13-8-6-1 ...
Download InChI
Standard InChI Key TYNORQRGVYNOSO-VIFPVBQESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2109793

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
237.4 237.13 3.21 2 37.28 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-1.41 11.69 2.97 .47 1 16 0.47

Structural Alerts

There are 8 structural alerts for CHEMBL2109793. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TYNORQRGVYNOSO-VIFPVBQESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2109793



Nikkaji J489.401D
PubChem 70697552
ZINC ZINC000013724788

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