6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL
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Identification
- Generic Name
- 6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL
- DrugBank Accession Number
- DB08605
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 272.152
Monoisotopic: 272.046064138 - Chemical Formula
- C9H13BN2O3S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U2,4-dienoyl-CoA reductase, mitochondrial Not Available Humans 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 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thiophenes
- Sub Class
- 2,3,5-trisubstituted thiophenes
- Direct Parent
- 2,3,5-trisubstituted thiophenes
- Alternative Parents
- Sulfonyls / Organosulfonic acids and derivatives / Heteroaromatic compounds / Boronic acid derivatives / Organic metalloid salts / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organoboron compounds / Organic oxides show 1 more
- Substituents
- 2,3,5-trisubstituted thiophene / Aromatic heteropolycyclic compound / Azacycle / Boronic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Organic metalloid salt / Organic nitrogen compound / Organic oxide / Organic oxygen compound show 8 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- TVXLILKNSPCVRB-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3
- IUPAC Name
- 6-methyl-2-(propane-1-sulfonyl)-1H,2H-thieno[3,2-d][1,2,3]diazaborinin-1-ol
- SMILES
- CCCS(=O)(=O)N1N=CC2=C(C=C(C)S2)B1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 171833
- PubChem Substance
- 99445076
- ChemSpider
- 150207
- ChEMBL
- CHEMBL174539
- PDBe Ligand
- TDB
- PDB Entries
- 1cwu / 1dfh / 7nku
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 0.115 mg/mL ALOGPS logP 1.31 ALOGPS logP 1.7 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 8.59 Chemaxon pKa (Strongest Basic) 1.24 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.19 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 62.85 m3·mol-1 Chemaxon Polarizability 27.34 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.936 Blood Brain Barrier + 0.819 Caco-2 permeable - 0.5923 P-glycoprotein substrate Non-substrate 0.5459 P-glycoprotein inhibitor I Non-inhibitor 0.8022 P-glycoprotein inhibitor II Non-inhibitor 0.9656 Renal organic cation transporter Non-inhibitor 0.7578 CYP450 2C9 substrate Non-substrate 0.618 CYP450 2D6 substrate Non-substrate 0.8026 CYP450 3A4 substrate Substrate 0.534 CYP450 1A2 substrate Non-inhibitor 0.7098 CYP450 2C9 inhibitor Non-inhibitor 0.6667 CYP450 2D6 inhibitor Non-inhibitor 0.8586 CYP450 2C19 inhibitor Non-inhibitor 0.5744 CYP450 3A4 inhibitor Non-inhibitor 0.9435 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8492 Ames test Non AMES toxic 0.5669 Carcinogenicity Non-carcinogens 0.7421 Biodegradation Not ready biodegradable 0.8893 Rat acute toxicity 2.5021 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8503 hERG inhibition (predictor II) Non-inhibitor 0.8977
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. Details2,4-dienoyl-CoA reductase, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity, acting on nad(p)h
- Specific Function
- Auxiliary enzyme of beta-oxidation. It participates in the metabolism of unsaturated fatty enoyl-CoA esters having double bonds in both even- and odd-numbered positions. Catalyzes the NADP-dependen...
- Gene Name
- DECR1
- Uniprot ID
- Q16698
- Uniprot Name
- 2,4-dienoyl-CoA reductase, mitochondrial
- Molecular Weight
- 36067.4 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]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific 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 i...
- Gene Name
- fabI
- Uniprot ID
- P0AEK4
- Uniprot Name
- Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
- Molecular Weight
- 27863.645 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 21:33 / Updated at June 12, 2020 16:52