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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL303697
CHEMBL303697
Compound Name LIGUSTRAZINE
ChEMBL Synonyms 2,3,5,6-Tetramethylpyrazine | Ligustrazine | Ligustrazine Hydrochloride | 2,3,5,6-Tetramethyl-Pyrazine | Tetramethylpyrazine
Max Phase 0
Trade Names
Molecular Formula C8H12N2

Additional synonyms for CHEMBL303697 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nc(C)c(C)nc1C
Standard InChI InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
Standard InChI Key FINHMKGKINIASC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL303697

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
136.2 136.1 1.71 0 25.78 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.19 1.21 1.21 1 10 0.54

Structural Alerts

There are no structural alerts for CHEMBL303697

Compound Cross References

ChemSpider ChemSpider:FINHMKGKINIASC-UHFFFAOYSA-N
PubChem SID: 144212630

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL303697



ACToR 1124-11-4
Brenda 143749
ChEBI 133246
ChemicalBook CB6186289
eMolecules 486334
EPA CompTox Dashboard DTXSID6047070
FDA SRS V80F4IA5XG
Human Metabolome Database HMDB0036584
IBM Patent System CD9A3D313997724C8E7F30CD66B0885B
Mcule MCULE-2834033564
Metabolights MTBLC133246
MolPort MolPort-002-473-658
Nikkaji J39.647H
NMRShiftDB 20180817
PubChem 14296
PubChem: Drugs of the Future 12014349
PubChem: Thomson Pharma 15146672
SureChEMBL SCHEMBL77624
ZINC ZINC000000004042

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