Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Isoquinoline
- DrugBank Accession Number
- DB04329
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Isoquinoline (DB04329)
- Weight
- Average: 129.1586
Monoisotopic: 129.057849229 - Chemical Formula
- C9H7N
- Synonyms
- Not Available
- External IDs
- FEMA NO. 2978
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoquinolines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Isoquinolines and derivatives
- Alternative Parents
- Pyridines and derivatives / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Isoquinoline / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Pyridine
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- mancude organic heterobicyclic parent, isoquinolines, azaarene, ortho-fused heteroarene (CHEBI:16092) / a small molecule (ISOQUINOLINE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- JGX76Y85M6
- CAS number
- 119-65-3
- InChI Key
- AWJUIBRHMBBTKR-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
- IUPAC Name
- isoquinoline
- SMILES
- C1=CC=C2C=NC=CC2=C1
References
- Synthesis Reference
Choong S. Kim, Nam J. Lee, Joong H. Kim, "Process for the production of (.+-.)-4-oxo-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinoline derivatives." U.S. Patent US4497952, issued November, 1967.
US4497952- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0034244
- KEGG Compound
- C06323
- PubChem Compound
- 8405
- PubChem Substance
- 46507258
- ChemSpider
- 8098
- BindingDB
- 60921
- ChEBI
- 16092
- ChEMBL
- CHEMBL12315
- ZINC
- ZINC000000896098
- PDBe Ligand
- ISQ
- Wikipedia
- Isoquinoline
- PDB Entries
- 1gdk / 4xrf / 6f14 / 6ypp
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 26.47 °C PhysProp boiling point (°C) 243.2 °C PhysProp water solubility 4520 mg/L (at 25 °C) PEARLMAN,RS ET AL (1984) logP 2.08 HANSCH,C ET AL. (1995) logS -1.45 ADME Research, USCD pKa 5.42 (at 20 °C) PERRIN,DD (1965) - Predicted Properties
Property Value Source Water Solubility 2.81 mg/mL ALOGPS logP 2.14 ALOGPS logP 1.75 Chemaxon logS -1.7 ALOGPS pKa (Strongest Basic) 5.26 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 12.89 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 40.35 m3·mol-1 Chemaxon Polarizability 13.85 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9944 Blood Brain Barrier + 0.9831 Caco-2 permeable + 0.807 P-glycoprotein substrate Non-substrate 0.7451 P-glycoprotein inhibitor I Non-inhibitor 0.9675 P-glycoprotein inhibitor II Non-inhibitor 0.9704 Renal organic cation transporter Non-inhibitor 0.7623 CYP450 2C9 substrate Non-substrate 0.8446 CYP450 2D6 substrate Non-substrate 0.8608 CYP450 3A4 substrate Non-substrate 0.7764 CYP450 1A2 substrate Inhibitor 0.9283 CYP450 2C9 inhibitor Inhibitor 0.6012 CYP450 2D6 inhibitor Non-inhibitor 0.508 CYP450 2C19 inhibitor Inhibitor 0.8223 CYP450 3A4 inhibitor Non-inhibitor 0.5818 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5718 Ames test AMES toxic 0.9108 Carcinogenicity Non-carcinogens 0.9122 Biodegradation Not ready biodegradable 0.6519 Rat acute toxicity 2.5237 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9201 hERG inhibition (predictor II) Non-inhibitor 0.8633
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 122.7552328 predictedDarkChem Lite v0.1.0 [M-H]- 122.7455328 predictedDarkChem Lite v0.1.0 [M-H]- 122.6483328 predictedDarkChem Lite v0.1.0 [M-H]- 122.8415328 predictedDarkChem Lite v0.1.0 [M-H]- 124.50891 predictedDeepCCS 1.0 (2019) [M+H]+ 123.5349328 predictedDarkChem Lite v0.1.0 [M+H]+ 123.5767328 predictedDarkChem Lite v0.1.0 [M+H]+ 123.4870328 predictedDarkChem Lite v0.1.0 [M+H]+ 123.6092328 predictedDarkChem Lite v0.1.0 [M+H]+ 127.61424 predictedDeepCCS 1.0 (2019) [M+Na]+ 123.0949328 predictedDarkChem Lite v0.1.0 [M+Na]+ 122.9756328 predictedDarkChem Lite v0.1.0 [M+Na]+ 123.0428328 predictedDarkChem Lite v0.1.0 [M+Na]+ 123.1111328 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.66582 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52