5-Aminoisoquinoline
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Identification
- Generic Name
- 5-Aminoisoquinoline
- DrugBank Accession Number
- DB04605
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 144.1732
Monoisotopic: 144.068748266 - Chemical Formula
- C9H8N2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPutative uncharacterized protein Not Available Trypanosoma brucei brucei (strain 927/4 GUTat10.1) - 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 aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Aminoquinolines and derivatives
- Direct Parent
- Aminoquinolines and derivatives
- Alternative Parents
- Isoquinolines and derivatives / Pyridines and derivatives / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aminoquinoline / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Isoquinoline / Organic nitrogen compound / Organonitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LDJ0JLN1Y7
- CAS number
- 1125-60-6
- InChI Key
- DTVYNUOOZIKEEX-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2
- IUPAC Name
- isoquinolin-5-amine
- SMILES
- NC1=CC=CC2=C1C=CN=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 70766
- PubChem Substance
- 46506072
- ChemSpider
- 63931
- BindingDB
- 32097
- ChEMBL
- CHEMBL216973
- ZINC
- ZINC000000154819
- PDBe Ligand
- 5IQ
- PDB Entries
- 2f2t / 4yp0
Clinical Trials
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) 128 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 3.03 mg/mL ALOGPS logP 1.27 ALOGPS logP 0.92 Chemaxon logS -1.7 ALOGPS pKa (Strongest Basic) 5.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.91 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 45.05 m3·mol-1 Chemaxon Polarizability 15.21 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 + 0.9807 Blood Brain Barrier + 0.9755 Caco-2 permeable + 0.7695 P-glycoprotein substrate Non-substrate 0.7628 P-glycoprotein inhibitor I Non-inhibitor 0.9651 P-glycoprotein inhibitor II Non-inhibitor 0.911 Renal organic cation transporter Non-inhibitor 0.808 CYP450 2C9 substrate Non-substrate 0.8741 CYP450 2D6 substrate Non-substrate 0.8722 CYP450 3A4 substrate Non-substrate 0.7761 CYP450 1A2 substrate Inhibitor 0.8436 CYP450 2C9 inhibitor Non-inhibitor 0.5938 CYP450 2D6 inhibitor Non-inhibitor 0.5937 CYP450 2C19 inhibitor Inhibitor 0.6374 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6997 Ames test AMES toxic 0.921 Carcinogenicity Non-carcinogens 0.8495 Biodegradation Not ready biodegradable 0.9844 Rat acute toxicity 2.5029 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9665 hERG inhibition (predictor II) Non-inhibitor 0.762
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014l-0900000000-328054a4ef025e3ec173 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-75be711c7b21c2706fe8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-d63f80dce25279e48c42 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-cd2203a92499ebcd0167 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-395bd1b70f44c5b7a770 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ou-9600000000-e7d2b524e43bcfc76898 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-02t9-5900000000-d93d1fc1bf59433d2901 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 127.7687001 predictedDarkChem Lite v0.1.0 [M-H]- 124.59158 predictedDeepCCS 1.0 (2019) [M+H]+ 128.7503001 predictedDarkChem Lite v0.1.0 [M+H]+ 128.20566 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.27174 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPutative uncharacterized protein
- Kind
- Protein
- Organism
- Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
- Pharmacological action
- Unknown
- General Function
- Nucleoside deoxyribosyltransferase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q57VC7
- Uniprot Name
- Uncharacterized protein
- Molecular Weight
- 17297.63 Da
Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52