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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12315
CHEMBL12315
Compound Name ISOQUINOLINE
ChEMBL Synonyms Isoquinolinium chloride | 2-Benzanine
Max Phase 0
Trade Names
Molecular Formula C9H7N

Additional synonyms for CHEMBL12315 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccc2cnccc2c1
Standard InChI InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
Standard InChI Key AWJUIBRHMBBTKR-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12315

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
129.2 129.0578 2.23 0 12.89 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.37 2.02 2.02 2 10 0.53

Structural Alerts

There are no structural alerts for CHEMBL12315

Compound Cross References

ChemSpider ChemSpider:AWJUIBRHMBBTKR-UHFFFAOYSA-N
PubChem SID: 144212820
Wikipedia Isoquinoline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12315



ACToR 119-65-3
BindingDB 60921
Brenda 3641
ChEBI 16092
ChemicalBook CB1690422
DrugBank DB04329
eMolecules 494430
EPA CompTox Dashboard DTXSID2047644
FDA SRS JGX76Y85M6
Human Metabolome Database HMDB0034244
IBM Patent System EBD0DFC4A632FDBEBA307380230A7FB0
KEGG Ligand C06323
Mcule MCULE-5359867154
MolPort MolPort-001-769-209
Nikkaji J43.394B
NMRShiftDB 10016255
PDBe ISQ
PubChem 8405
PubChem: Thomson Pharma 14747640
Rhea 16092
SureChEMBL SCHEMBL2491
ZINC ZINC000000896098

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