NAV

N-methyl-1-(2-thiophen-2-ylphenyl)methanamine

Identification

Generic Name
N-methyl-1-(2-thiophen-2-ylphenyl)methanamine
DrugBank Accession Number
DB07196
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 203.303
Monoisotopic: 203.076870111
Chemical Formula
C12H13NS
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULeukotriene A-4 hydrolaseNot 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 phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylmethylamines
Direct Parent
Phenylmethylamines
Alternative Parents
Benzylamines / Aralkylamines / Thiophenes / Heteroaromatic compounds / Dialkylamines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aralkylamine / Aromatic heteromonocyclic compound / Benzylamine / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organoheterocyclic compound / Organonitrogen compound / Organopnictogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
JXK7BCF78O
CAS number
Not Available
InChI Key
MRKJJEJYTBOUTH-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NS/c1-13-9-10-5-2-3-6-11(10)12-7-4-8-14-12/h2-8,13H,9H2,1H3
IUPAC Name
methyl({[2-(thiophen-2-yl)phenyl]methyl})amine
SMILES
CNCC1=CC=CC=C1C1=CC=CS1

References

General References
Not Available
PubChem Compound
7060565
PubChem Substance
99443667
ChemSpider
5416621
BindingDB
50294171
ChEMBL
CHEMBL549343
ZINC
ZINC000003880928
PDBe Ligand
692

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 Solubility0.0322 mg/mLALOGPS
logP3ALOGPS
logP2.96Chemaxon
logS-3.8ALOGPS
pKa (Strongest Basic)9.63Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area12.03 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity61.33 m3·mol-1Chemaxon
Polarizability22.78 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9735
Caco-2 permeable+0.6267
P-glycoprotein substrateNon-substrate0.6447
P-glycoprotein inhibitor INon-inhibitor0.9076
P-glycoprotein inhibitor IINon-inhibitor0.6185
Renal organic cation transporterNon-inhibitor0.673
CYP450 2C9 substrateNon-substrate0.6693
CYP450 2D6 substrateNon-substrate0.7246
CYP450 3A4 substrateNon-substrate0.7096
CYP450 1A2 substrateInhibitor0.7337
CYP450 2C9 inhibitorNon-inhibitor0.6764
CYP450 2D6 inhibitorNon-inhibitor0.6079
CYP450 2C19 inhibitorNon-inhibitor0.5105
CYP450 3A4 inhibitorNon-inhibitor0.7916
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8601
Ames testNon AMES toxic0.6799
CarcinogenicityNon-carcinogens0.8373
BiodegradationNot ready biodegradable0.6086
Rat acute toxicity2.4949 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9168
hERG inhibition (predictor II)Non-inhibitor0.808
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-MSsplash10-00di-1910000000-0e9780a07360f3766753
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0940000000-dc5edcce20e3653a4fe0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-c6646ccd3b0defa221e7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-4490000000-6506557f525f1b783092
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0960000000-c103352dbc4681afbc65
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fnl-2900000000-ccee5a89a865e4066f4c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0540-8900000000-e5ed3074c61c2450a9ed
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]-146.124813
predicted
DarkChem Lite v0.1.0
[M-H]-140.04315
predicted
DeepCCS 1.0 (2019)
[M+H]+147.827013
predicted
DarkChem Lite v0.1.0
[M+H]+142.40117
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.871913
predicted
DarkChem Lite v0.1.0
[M+Na]+150.60013
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Leukotriene A-4 hydrolase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
Gene Name
LTA4H
Uniprot ID
P09960
Uniprot Name
Leukotriene A-4 hydrolase
Molecular Weight
69284.64 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]

Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52