7-Iodo-1,2,3,4-Tetrahydro-Isoquinoline
Identification
- Generic Name
- 7-Iodo-1,2,3,4-Tetrahydro-Isoquinoline
- DrugBank Accession Number
- DB03824
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 7-Iodo-1,2,3,4-Tetrahydro-Isoquinoline (DB03824)
- Weight
- Average: 259.0869
Monoisotopic: 258.985792745 - Chemical Formula
- C9H10IN
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhenylethanolamine N-methyltransferase Not Available Humans - 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Tetrahydroisoquinolines
- Sub Class
- Not Available
- Direct Parent
- Tetrahydroisoquinolines
- Alternative Parents
- Aralkylamines / Benzenoids / Aryl iodides / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organoiodides / Hydrocarbon derivatives
- Substituents
- Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl halide / Aryl iodide / Azacycle / Benzenoid / Hydrocarbon derivative / Organic nitrogen compound / Organohalogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FFCFXJXBXUOFIU-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
- IUPAC Name
- 7-iodo-1,2,3,4-tetrahydroisoquinoline
- SMILES
- IC1=CC2=C(CCNC2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288606
- PubChem Substance
- 46506111
- ChemSpider
- 4450734
- BindingDB
- 14060
- ChEMBL
- CHEMBL26828
- ZINC
- ZINC000012503940
- PDBe Ligand
- IDI
- PDB Entries
- 1n7j
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0981 mg/mL ALOGPS logP 1.84 ALOGPS logP 2.5 ChemAxon logS -3.4 ALOGPS pKa (Strongest Basic) 9.21 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 12.03 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 55.98 m3·mol-1 ChemAxon Polarizability 21.12 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9674 Blood Brain Barrier + 0.9764 Caco-2 permeable + 0.6045 P-glycoprotein substrate Substrate 0.728 P-glycoprotein inhibitor I Non-inhibitor 0.6852 P-glycoprotein inhibitor II Non-inhibitor 0.89 Renal organic cation transporter Inhibitor 0.6764 CYP450 2C9 substrate Non-substrate 0.865 CYP450 2D6 substrate Non-substrate 0.6045 CYP450 3A4 substrate Non-substrate 0.6908 CYP450 1A2 substrate Inhibitor 0.7864 CYP450 2C9 inhibitor Non-inhibitor 0.8562 CYP450 2D6 inhibitor Inhibitor 0.7536 CYP450 2C19 inhibitor Non-inhibitor 0.8312 CYP450 3A4 inhibitor Non-inhibitor 0.8641 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6298 Ames test Non AMES toxic 0.8026 Carcinogenicity Non-carcinogens 0.9398 Biodegradation Not ready biodegradable 0.9869 Rat acute toxicity 3.0046 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5729 hERG inhibition (predictor II) Inhibitor 0.7242
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phenylethanolamine n-methyltransferase activity
- Specific Function
- Converts noradrenaline to adrenaline.
- Gene Name
- PNMT
- Uniprot ID
- P11086
- Uniprot Name
- Phenylethanolamine N-methyltransferase
- Molecular Weight
- 30854.745 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52