Identification
- Generic Name
- [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL
- DrugBank Accession Number
- DB07906
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL (DB07906)
- Weight
-
Average: 208.2139
Monoisotopic: 208.08479226 - Chemical Formula
- C10H12N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
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Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - 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
-
Improve decision support & research outcomesWith structured adverse effects data, including:blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- 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
- Nitroaromatic compounds/Aralkylamines/Benzenoids/1,2-aminoalcohols/Propargyl-type 1,3-dipolar organic compounds/Organic oxoazanium compounds/Dialkylamines/Azacyclic compounds/Primary alcohols/Organopnictogen compounds show 3 more
- Substituents
- 1,2-aminoalcohol/Alcohol/Allyl-type 1,3-dipolar organic compound/Amine/Aralkylamine/Aromatic heteropolycyclic compound/Azacycle/Benzenoid/C-nitro compound/烃德rivative show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RNUCRXHRBPLYTA-SECBINFHSA-N
- InChI
-
InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1
- IUPAC Name
-
[(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
- SMILES
-
[H][C@]1(CO)CC2=CC=C(C=C2CN1)[N+]([O-])=O
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 10822243
- PubChem Substance
- 99444377
- ChemSpider
- 8997544
- BindingDB
- 50077541
- ChEMBL
- CHEMBL293700
- ZINC
- ZINC000013797973
- PDBe Ligand
- HNT
- PDB Entries
- 2g70
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
-
Not Available
- Packagers
-
Not Available
- Dosage Forms
- Not Available
- 价格
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
-
Property Value Source Water Solubility 1.97 mg/mL ALOGPS logP 0.43 ALOGPS logP 0.88 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 15.11 Chemaxon pKa (Strongest Basic) 8.04 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.4 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 54.9 m3·mol-1 Chemaxon Polarizability 20.74 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-likeRule No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.8975 Blood Brain Barrier + 0.7909 Caco-2 permeable - 0.5593 P-glycoprotein substrate Substrate 0.7603 P-glycoprotein inhibitor I Non-inhibitor 0.869 P-glycoprotein inhibitor II Non-inhibitor 0.8912 Renal organic cation transporter Non-inhibitor 0.8226 CYP450 2C9 substrate Non-substrate 0.8065 CYP450 2D6 substrate Non-substrate 0.8087 CYP450 3A4 substrate Non-substrate 0.6587 CYP450 1A2 substrate Inhibitor 0.6402 CYP450 2C9 inhibitor Non-inhibitor 0.7954 CYP450 2D6 inhibitor Non-inhibitor 0.6435 CYP450 2C19 inhibitor Non-inhibitor 0.6924 CYP450 3A4 inhibitor Non-inhibitor 0.8453 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8601 Ames test AMES toxic 0.8059 Carcinogenicity Non-carcinogens 0.743 Biodegradation 没有准备好可生物降解 0.9677 Rat acute toxicity 2.7954 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7394 hERG inhibition (predictor II) Inhibitor 0.6047
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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insights and accelerate drug research.
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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
- 分子量
- 30854.745 Da
References
- 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 at September 15, 2010 21:26 / Updated at June 12, 2020 16:52