NAV

(R)-N-methyl-N-2-propynyl-1-indanamine

Identification

Generic Name
(R)-N-methyl-N-2-propynyl-1-indanamine
DrugBank Accession Number
DB02211
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 185.2649
Monoisotopic: 185.120449485
Chemical Formula
C13H15N
Synonyms
  • N-Methyl-N-propargyl-1(R)-aminoindan
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAmine oxidase [flavin-containing] BNot AvailableHumans
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

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 / Trialkylamines / Acetylides / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Acetylide / Amine / Aralkylamine / Aromatic homopolycyclic compound / Hydrocarbon derivative / Indane / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Tertiary aliphatic amine
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1Y7XS87IZR
CAS number
124192-87-6
InChI Key
CSVGVHNFFZWQJU-CYBMUJFWSA-N
InChI
InChI=1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1
IUPAC Name
(1R)-N-methyl-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
SMILES
CN(CC#C)[C@@H]1CCC2=C1C=CC=C2

References

General References
Not Available
PubChem Compound
5289295
PubChem Substance
46507649
ChemSpider
4451289
BindingDB
11002
ChEMBL
CHEMBL436947
ZINC
ZINC000053275068
PDBe Ligand
RMA
PDB Entries
1s3b

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0365 mg/mLALOGPS
logP2.59ALOGPS
logP2.69Chemaxon
logS-3.7ALOGPS
pKa (Strongest Basic)8.46Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area3.24 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity59.76 m3·mol-1Chemaxon
Polarizability21.69 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9825
Blood Brain Barrier+0.9887
Caco-2 permeable+0.7487
P-glycoprotein substrateNon-substrate0.5185
P-glycoprotein inhibitor INon-inhibitor0.6669
P-glycoprotein inhibitor IINon-inhibitor0.5653
Renal organic cation transporterInhibitor0.6378
CYP450 2C9 substrateNon-substrate0.7626
CYP450 2D6 substrateSubstrate0.7476
CYP450 3A4 substrateSubstrate0.5441
CYP450 1A2 substrateInhibitor0.6577
CYP450 2C9 inhibitorNon-inhibitor0.883
CYP450 2D6 inhibitorNon-inhibitor0.75
CYP450 2C19 inhibitorNon-inhibitor0.6462
CYP450 3A4 inhibitorNon-inhibitor0.8452
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7186
Ames testNon AMES toxic0.5063
CarcinogenicityNon-carcinogens0.8886
BiodegradationNot ready biodegradable0.9408
Rat acute toxicity2.8387 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6976
hERG inhibition (predictor II)Non-inhibitor0.5832
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-MSsplash10-014i-2900000000-4f9c76d8d7bf193a9eeb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-e5511273fd3bb9d063b0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-3900000000-3658314d6098d0f48400
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-3900000000-f13edb1f7dd88b3c523a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9700000000-3ed288f605df9ffd4fbe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-9400000000-aa5b30d3e50dd7dd9961
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-db0b618619fd14e120fb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-137.20381
predicted
DeepCCS 1.0 (2019)
[M+H]+139.59938
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.70859
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Amine oxidase [flavin-containing] B
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
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
  1. 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]

Enzymes

Details1. Amine oxidase [flavin-containing] B
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
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
  1. Weinreb O, Amit T, Bar-Am O, Youdim MB: Rasagiline: a novel anti-Parkinsonian monoamine oxidase-B inhibitor with neuroprotective activity. Prog Neurobiol. 2010 Nov;92(3):330-44. doi: 10.1016/j.pneurobio.2010.06.008. Epub 2010 Jun 19. [Article]
  2. Finberg JP, Rabey JM: Inhibitors of MAO-A and MAO-B in Psychiatry and Neurology. Front Pharmacol. 2016 Oct 18;7:340. doi: 10.3389/fphar.2016.00340. eCollection 2016. [Article]
  3. Finberg JP: Pharmacology of Rasagiline, a New MAO-B Inhibitor Drug for the Treatment of Parkinson's Disease with Neuroprotective Potential. Rambam Maimonides Med J. 2010 Jul 2;1(1):e0003. doi: 10.5041/RMMJ.10003. Print 2010 Jul. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52