Identification
- Generic Name
- N-Propargyl-1(S)-Aminoindan
- DrugBank Accession Number
- DB03894
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-Propargyl-1(S)-Aminoindan (DB03894)
- Weight
- Average: 171.2383
Monoisotopic: 171.104799421 - Chemical Formula
- C12H13N
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & 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 UAmine oxidase [flavin-containing] B inhibitorHumans - 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/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 indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Indanes
- Sub Class
- Not Available
- Direct Parent
- Indanes
- Alternative Parents
- Aralkylamines / Dialkylamines / Acetylides / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Acetylide / Amine / Aralkylamine / Aromatic homopolycyclic compound / Hydrocarbon derivative / Indane / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Secondary aliphatic amine
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4KM7HJ6CBA
- CAS number
- Not Available
- InChI Key
- RUOKEQAAGRXIBM-LBPRGKRZSA-N
- InChI
- InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m0/s1
- IUPAC Name
- (1S)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
- SMILES
- [H][C@@]1(CCC2=C1C=CC=C2)NCC#C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289310
- PubChem Substance
- 46506590
- ChemSpider
- 4451301
- BindingDB
- 11000
- ChEMBL
- CHEMBL1235738
- ZINC
- ZINC000019875505
- PDBe Ligand
- RSA
- PDB Entries
- 1s2y / 2c72 / 2c73 / 2c75 / 2c76
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 0.0249 mg/mL ALOGPS logP 2.26 ALOGPS logP 2.3 Chemaxon logS -3.8 ALOGPS pKa (Strongest Basic) 8.4 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 2 Chemaxon Refractivity 54.47 m3·mol-1 Chemaxon Polarizability 20.14 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 + 0.9901 Blood Brain Barrier + 0.9782 Caco-2 permeable + 0.5585 P-glycoprotein substrate Non-substrate 0.661 P-glycoprotein inhibitor I Non-inhibitor 0.7409 P-glycoprotein inhibitor II Non-inhibitor 0.7116 Renal organic cation transporter Non-inhibitor 0.5584 CYP450 2C9 substrate Non-substrate 0.8037 CYP450 2D6 substrate Substrate 0.5724 CYP450 3A4 substrate Non-substrate 0.6928 CYP450 1A2 substrate Inhibitor 0.9037 CYP450 2C9 inhibitor Non-inhibitor 0.8259 CYP450 2D6 inhibitor Inhibitor 0.6769 CYP450 2C19 inhibitor Inhibitor 0.5689 CYP450 3A4 inhibitor Non-inhibitor 0.8542 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.534 Ames test Non AMES toxic 0.6468 Carcinogenicity Non-carcinogens 0.8959 Biodegradation Not ready biodegradable 0.6073 Rat acute toxicity 2.8164 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7804 hERG inhibition (predictor II) Non-inhibitor 0.7137
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
- Actions
- Inhibitor
- General Function
- Primary amine oxidase activity
- Specific Function
- Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral...
- Gene Name
- MAOB
- Uniprot ID
- P27338
- Uniprot Name
- Amine oxidase [flavin-containing] B
- Molecular Weight
- 58762.475 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]
- Sterling J, Veinberg A, Lerner D, Goldenberg W, Levy R, Youdim M, Finberg J: (R)(+)-N-propargyl-1-aminoindan (rasagiline) and derivatives: highly selective and potent inhibitors of monoamine oxidase B. J Neural Transm Suppl. 1998;52:301-5. [Article]
Enzymes
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Primary amine oxidase activity
- Specific Function
- Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral...
- Gene Name
- MAOB
- Uniprot ID
- P27338
- Uniprot Name
- Amine oxidase [flavin-containing] B
- Molecular Weight
- 58762.475 Da
References
- Sterling J, Veinberg A, Lerner D, Goldenberg W, Levy R, Youdim M, Finberg J: (R)(+)-N-propargyl-1-aminoindan (rasagiline) and derivatives: highly selective and potent inhibitors of monoamine oxidase B. J Neural Transm Suppl. 1998;52:301-5. [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 at June 13, 2005 13:24 / Updated at June 12, 2020 16:52