Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4-(2-Thienyl)-1-(4-Methylbenzyl)-1h-Imidazole
- DrugBank Accession Number
- DB03030
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-(2-Thienyl)-1-(4-Methylbenzyl)-1h-Imidazole (DB03030)
- Weight
- Average: 254.35
Monoisotopic: 254.087769148 - Chemical Formula
- C15H14N2S
- 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
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Not Available
- Mechanism of action
Target Actions Organism AEnoyl-[acyl-carrier-protein] reductase [NADH] inhibitorMycobacterium tuberculosis UEnoyl-[acyl-carrier-protein] reductase [NADH] FabI Not Available Escherichia coli (strain K12) - 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 toluenes. These are compounds containing a benzene ring which bears a methane group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Toluenes
- Direct Parent
- Toluenes
- Alternative Parents
- N-substituted imidazoles / Thiophenes / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / N-substituted imidazole / Organic nitrogen compound / Organoheterocyclic compound / Organonitrogen 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
- UMOFOLLUKPBVQG-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3
- IUPAC Name
- 1-[(4-methylphenyl)methyl]-4-(thiophen-2-yl)-1H-imidazole
- SMILES
- CC1=CC=C(CN2C=NC(=C2)C2=CC=CS2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446185
- PubChem Substance
- 46505226
- ChemSpider
- 393609
- BindingDB
- 8738
- ChEMBL
- CHEMBL66526
- ZINC
- ZINC000012502986
- PDBe Ligand
- 654
- PDB Entries
- 1i2z
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 0.0798 mg/mL ALOGPS logP 4.21 ALOGPS logP 4.13 Chemaxon logS -3.5 ALOGPS pKa (Strongest Basic) 5.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.82 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 75.22 m3·mol-1 Chemaxon Polarizability 28.51 Å3 Chemaxon Number of Rings 3 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 + 0.994 Blood Brain Barrier + 0.9733 Caco-2 permeable + 0.6247 P-glycoprotein substrate Non-substrate 0.6623 P-glycoprotein inhibitor I Non-inhibitor 0.9345 P-glycoprotein inhibitor II Non-inhibitor 0.8685 Renal organic cation transporter Non-inhibitor 0.6196 CYP450 2C9 substrate Non-substrate 0.727 CYP450 2D6 substrate Non-substrate 0.8699 CYP450 3A4 substrate Non-substrate 0.7676 CYP450 1A2 substrate Inhibitor 0.9326 CYP450 2C9 inhibitor Inhibitor 0.5124 CYP450 2D6 inhibitor Inhibitor 0.6199 CYP450 2C19 inhibitor Inhibitor 0.8545 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9525 Ames test AMES toxic 0.6115 Carcinogenicity Non-carcinogens 0.9013 Biodegradation Not ready biodegradable 0.9787 Rat acute toxicity 2.3565 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9731 hERG inhibition (predictor II) Non-inhibitor 0.7351
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0zfr-4930000000-0aa76117fb26db1ef2c5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-8a91facfd5f40b8fb4f8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6t-0970000000-905433d87826f87bb2f5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-2290000000-78fdbeab6245a3659aff Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6t-0940000000-002e25c8641c40c49b90 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9430000000-7990bdc1b5e072e40a89 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052b-0900000000-7f7c39cc38c7a8476ddf 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]- 158.86087 predictedDeepCCS 1.0 (2019) [M+H]+ 161.21887 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.31203 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Enoyl-ACP reductase of the type II fatty acid syntase (FAS-II) system, which is involved in the biosynthesis of mycolic acids, a major component of mycobacterial cell walls (PubMed:25227413). Catalyzes the NADH-dependent reduction of the double bond of 2-trans-enoyl-[acyl-carrier protein], an essential step in the fatty acid elongation cycle of the FAS-II pathway (PubMed:7599116). Shows preference for long-chain fatty acyl thioester substrates (>C16), and can also use 2-trans-enoyl-CoAs as alternative substrates (PubMed:7599116). The mycobacterial FAS-II system utilizes the products of the FAS-I system as primers to extend fatty acyl chain lengths up to C56, forming the meromycolate chain that serves as the precursor for final mycolic acids (PubMed:25227413).
- Specific Function
- enoyl-[acyl-carrier-protein] reductase (NADH) activity
- Gene Name
- inhA
- Uniprot ID
- P9WGR1
- Uniprot Name
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- Molecular Weight
- 28527.55 Da
References
- 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]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Catalyzes the reduction of a carbon-carbon double bond in an enoyl moiety that is covalently linked to an acyl carrier protein (ACP). Involved in the elongation cycle of fatty acid which are used in the lipid metabolism and in the biotin biosynthesis.
- Specific Function
- enoyl-[acyl-carrier-protein] reductase (NADH) activity
- Gene Name
- fabI
- Uniprot ID
- P0AEK4
- Uniprot Name
- Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
- Molecular Weight
- 27863.645 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at August 26, 2024 19:22