N-methyl-1-(2-thiophen-2-ylphenyl)methanamine
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Identification
- Generic Name
- N-methyl-1-(2-thiophen-2-ylphenyl)methanamine
- DrugBank Accession Number
- DB07196
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 203.303
Monoisotopic: 203.076870111 - Chemical Formula
- C12H13NS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ALeukotriene A-4 hydrolase 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. View sample adverse effects data in our new Data Library!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 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
- External Links
- PubChem Compound
- 7060565
- PubChem Substance
- 99443667
- ChemSpider
- 5416621
- BindingDB
- 50294171
- ChEMBL
- CHEMBL549343
- ZINC
- ZINC000003880928
- PDBe Ligand
- 692
Clinical Trials
- Clinical Trials
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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 0.0322 mg/mL ALOGPS logP 3 ALOGPS logP 2.96 Chemaxon logS -3.8 ALOGPS pKa (Strongest Basic) 9.63 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 3 Chemaxon Refractivity 61.33 m3·mol-1 Chemaxon Polarizability 22.78 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 + 1.0 Blood Brain Barrier + 0.9735 Caco-2 permeable + 0.6267 P-glycoprotein substrate Non-substrate 0.6447 P-glycoprotein inhibitor I Non-inhibitor 0.9076 P-glycoprotein inhibitor II Non-inhibitor 0.6185 Renal organic cation transporter Non-inhibitor 0.673 CYP450 2C9 substrate Non-substrate 0.6693 CYP450 2D6 substrate Non-substrate 0.7246 CYP450 3A4 substrate Non-substrate 0.7096 CYP450 1A2 substrate Inhibitor 0.7337 CYP450 2C9 inhibitor Non-inhibitor 0.6764 CYP450 2D6 inhibitor Non-inhibitor 0.6079 CYP450 2C19 inhibitor Non-inhibitor 0.5105 CYP450 3A4 inhibitor Non-inhibitor 0.7916 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8601 Ames test Non AMES toxic 0.6799 Carcinogenicity Non-carcinogens 0.8373 Biodegradation Not ready biodegradable 0.6086 Rat acute toxicity 2.4949 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9168 hERG inhibition (predictor II) Non-inhibitor 0.808
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-1910000000-0e9780a07360f3766753 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0940000000-dc5edcce20e3653a4fe0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-c6646ccd3b0defa221e7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uk9-4490000000-6506557f525f1b783092 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0960000000-c103352dbc4681afbc65 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fnl-2900000000-ccee5a89a865e4066f4c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0540-8900000000-e5ed3074c61c2450a9ed Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 146.124813 predictedDarkChem Lite v0.1.0 [M-H]- 140.04315 predictedDeepCCS 1.0 (2019) [M+H]+ 147.827013 predictedDarkChem Lite v0.1.0 [M+H]+ 142.40117 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.871913 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.60013 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLeukotriene A-4 hydrolase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Bifunctional zinc metalloenzyme that comprises both epoxide hydrolase (EH) and aminopeptidase activities. Acts as an epoxide hydrolase to catalyze the conversion of LTA4 to the pro-inflammatory mediator leukotriene B4 (LTB4) (PubMed:11917124, PubMed:12207002, PubMed:15078870, PubMed:18804029, PubMed:1897988, PubMed:1975494, PubMed:2244921). Has also aminopeptidase activity, with high affinity for N-terminal arginines of various synthetic tripeptides (PubMed:18804029, PubMed:20813919). In addition to its pro-inflammatory EH activity, may also counteract inflammation by its aminopeptidase activity, which inactivates by cleavage another neutrophil attractant, the tripeptide Pro-Gly-Pro (PGP), a bioactive fragment of collagen generated by the action of matrix metalloproteinase-9 (MMP9) and prolylendopeptidase (PREPL) (PubMed:20813919, PubMed:24591641). Involved also in the biosynthesis of resolvin E1 and 18S-resolvin E1 from eicosapentaenoic acid, two lipid mediators that show potent anti-inflammatory and pro-resolving actions (PubMed:21206090)
- Specific Function
- aminopeptidase activity
- Gene Name
- LTA4H
- Uniprot ID
- P09960
- Uniprot Name
- Leukotriene A-4 hydrolase
- Molecular Weight
- 69284.64 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:19 / Updated at August 26, 2024 19:22