Identification
- Generic Name
- 1-(2,2'-bithiophen-5-yl)methanamine
- DrugBank Accession Number
- DB07094
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-(2,2'-bithiophen-5-yl)methanamine (DB07094)
- Weight
- Average: 195.304
Monoisotopic: 195.017640673 - Chemical Formula
- C9H9NS2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULeukotriene A-4 hydrolase Not Available Humans - 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 bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Bi- and oligothiophenes
- Sub Class
- Not Available
- Direct Parent
- Bi- and oligothiophenes
- Alternative Parents
- Aralkylamines / 2,5-disubstituted thiophenes / Heteroaromatic compounds / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- 2,5-disubstituted thiophene / Amine / Aralkylamine / Aromatic heteromonocyclic compound / Bithiophene / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen 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
- FHYTVXBZSXZMGD-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2
- IUPAC Name
- 1-{[2,2'-bithiophen]-5-yl}methanamine
- SMILES
- NCC1=CC=C(S1)C1=CC=CS1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2776424
- PubChem Substance
- 99443565
- ChemSpider
- 2056742
- BindingDB
- 50294164
- ChEMBL
- CHEMBL538940
- ZINC
- ZINC000000158800
- PDBe Ligand
- 492
Clinical Trials
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 0.137 mg/mL ALOGPS logP 2.74 ALOGPS logP 2.43 Chemaxon logS -3.2 ALOGPS pKa (Strongest Basic) 8.57 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 53.23 m3·mol-1 Chemaxon Polarizability 20.94 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 + 0.9969 Blood Brain Barrier + 0.9675 Caco-2 permeable + 0.5635 P-glycoprotein substrate Non-substrate 0.8121 P-glycoprotein inhibitor I Non-inhibitor 0.9694 P-glycoprotein inhibitor II Non-inhibitor 0.8369 Renal organic cation transporter Non-inhibitor 0.7652 CYP450 2C9 substrate Non-substrate 0.8323 CYP450 2D6 substrate Non-substrate 0.7984 CYP450 3A4 substrate Non-substrate 0.8233 CYP450 1A2 substrate Inhibitor 0.6938 CYP450 2C9 inhibitor Non-inhibitor 0.7066 CYP450 2D6 inhibitor Non-inhibitor 0.5716 CYP450 2C19 inhibitor Inhibitor 0.5429 CYP450 3A4 inhibitor Non-inhibitor 0.9105 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.773 Ames test Non AMES toxic 0.5349 Carcinogenicity Non-carcinogens 0.729 Biodegradation Not ready biodegradable 0.7413 Rat acute toxicity 2.5156 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9779 hERG inhibition (predictor II) Non-inhibitor 0.8985
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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
- 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 21:18 / Updated at June 12, 2020 16:52