5-Aminoisoquinoline

Identification

Name
5-Aminoisoquinoline
Accession Number
DB04605
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 144.1732
Monoisotopic: 144.068748266
Chemical Formula
C9H8N2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPutative uncharacterized proteinNot AvailableTrypanosoma 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
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Toxicity
Not Available
Affected organisms
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

Chemical Identifiers

UNII
Not Available
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
PubChem Compound
70766
PubChem Substance
46506072
ChemSpider
63931
BindingDB
32097
ChEMBL
CHEMBL216973
ZINC
ZINC000000154819
PDBe Ligand
5IQ
PDB Entries
2f2t / 4yp0

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)128 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility3.03 mg/mLALOGPS
logP1.27ALOGPS
logP0.92ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)5.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.05 m3·mol-1ChemAxon
Polarizability15.21 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9807
Blood Brain Barrier+0.9755
Caco-2 permeable+0.7695
P-glycoprotein substrateNon-substrate0.7628
P-glycoprotein inhibitor INon-inhibitor0.9651
P-glycoprotein inhibitor IINon-inhibitor0.911
Renal organic cation transporterNon-inhibitor0.808
CYP450 2C9 substrateNon-substrate0.8741
CYP450 2D6 substrateNon-substrate0.8722
CYP450 3A4 substrateNon-substrate0.7761
CYP450 1A2 substrateInhibitor0.8436
CYP450 2C9 inhibitorNon-inhibitor0.5938
CYP450 2D6 inhibitorNon-inhibitor0.5937
CYP450 2C19 inhibitorInhibitor0.6374
CYP450 3A4 inhibitorInhibitor0.5
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6997
Ames testAMES toxic0.921
CarcinogenicityNon-carcinogens0.8495
BiodegradationNot ready biodegradable0.9844
Rat acute toxicity2.5029 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9665
hERG inhibition (predictor II)Non-inhibitor0.762
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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 on September 11, 2007 11:48 / Updated on June 12, 2020 10:52

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