N-Methyl-N-Propargyl-1(R)-Aminoindan

Identification

Name
N-Methyl-N-Propargyl-1(R)-Aminoindan
Accession Number
DB02211  (EXPT02792)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
1Y7XS87IZR
CAS number
Not Available
Weight
Average: 185.2649
Monoisotopic: 185.120449485
Chemical Formula
C13H15N
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
[H][[email protected]]1(CCC2=C1C=CC=C2)N(C)CC#C

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAmine oxidase [flavin-containing] BNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5289295
PubChem Substance
46507649
ChemSpider
4451289
BindingDB
11002
ChEMBL
CHEMBL436947
HET
RMA
PDB Entries
1s3b

Clinical Trials

Clinical Trials
Not Available

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)8.54ChemAxon
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-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

Taxonomy

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

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Enzymes

Kind
Protein
Organism
Human
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

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:54