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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 1.59 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
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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