NAV

1-(4-thiophen-2-ylphenyl)methanamine

Identification

Generic Name
1-(4-thiophen-2-ylphenyl)methanamine
DrugBank Accession Number
DB07259
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 189.277
Monoisotopic: 189.061220047
Chemical Formula
C11H11NS
Synonyms
Not Available
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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
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 / Organopnictogen compounds / Monoalkylamines / 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
Not Available
CAS number
Not Available
InChI Key
YKNLMMDEWQZCLJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2
IUPAC Name
1-[4-(thiophen-2-yl)phenyl]methanamine
SMILES
NCC1=CC=C(C=C1)C1=CC=CS1

References

General References
Not Available
PubChem Compound
2776332
PubChem Substance
99443730
ChemSpider
2056650
BindingDB
50294165
ChEMBL
CHEMBL539640
ZINC
ZINC000000158702
PDBe Ligand
80G

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 Solubility0.0882 mg/mLALOGPS
logP2.53ALOGPS
logP2.52Chemaxon
logS-3.3ALOGPS
pKa (Strongest Basic)9.23Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity56.56 m3·mol-1Chemaxon
Polarizability21.27 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+0.9432
Caco-2 permeable+0.6134
P-glycoprotein substrateNon-substrate0.8056
P-glycoprotein inhibitor INon-inhibitor0.9792
P-glycoprotein inhibitor IINon-inhibitor0.8165
Renal organic cation transporterNon-inhibitor0.703
CYP450 2C9 substrateNon-substrate0.7987
CYP450 2D6 substrateNon-substrate0.7801
CYP450 3A4 substrateNon-substrate0.8241
CYP450 1A2 substrateInhibitor0.8388
CYP450 2C9 inhibitorNon-inhibitor0.519
CYP450 2D6 inhibitorInhibitor0.5091
CYP450 2C19 inhibitorInhibitor0.7106
CYP450 3A4 inhibitorNon-inhibitor0.8404
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8905
Ames testNon AMES toxic0.6637
CarcinogenicityNon-carcinogens0.727
BiodegradationNot ready biodegradable0.7195
Rat acute toxicity2.4511 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9703
hERG inhibition (predictor II)Non-inhibitor0.8735
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-0900000000-e039d9b47d5035b77b4c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-646ab9faab81e516ff6e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-13da620fd0e8c602f996
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abi-2900000000-cde252f1991893fe072a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-1ee87d64a9bae5300e2e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-2900000000-ad6ac21d01719745c112
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]-144.6513937
predicted
DarkChem Lite v0.1.0
[M-H]-141.46564
predicted
DeepCCS 1.0 (2019)
[M+H]+145.5040937
predicted
DarkChem Lite v0.1.0
[M+H]+143.8612
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.6264937
predicted
DarkChem Lite v0.1.0
[M+Na]+151.18166
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