6-Hydroxy-5-undecyl-4,7-benzothiazoledione
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Identification
- Generic Name
- 6-Hydroxy-5-undecyl-4,7-benzothiazoledione
- DrugBank Accession Number
- DB04799
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 335.461
Monoisotopic: 335.155514361 - Chemical Formula
- C18H25NO3S
- Synonyms
- 5-n-undecyl-6-hydroxy-4,7-dioxobenzothiazole
- 6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione
- 6-Hydroxy-5-undecyl-4,7-benzothiazoledione
- UHDBT
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytochrome c1, heme protein, mitochondrial Not Available Humans UCytochrome b Not Available Humans UCytochrome b-c1 complex subunit 1, mitochondrial Not Available Humans UCytochrome b-c1 complex subunit 2, mitochondrial Not Available Humans UCytochrome b-c1 complex subunit 6, mitochondrial Not Available Humans UCytochrome b-c1 complex subunit 8 Not Available Humans UCytochrome b-c1 complex subunit Rieske, mitochondrial Not Available Humans UCytochrome b-c1 complex subunit 10 Not Available Humans UCytochrome b-c1 complex subunit 7 Not Available Humans UCytochrome b-c1 complex subunit 9 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Aryl ketones
- Alternative Parents
- Vinylogous acids / Thiazoles / Heteroaromatic compounds / Enols / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Aryl ketone / Azacycle / Azole / Enol / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organoheterocyclic compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- benzothiazoles (CHEBI:46406)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 43152-58-5
- InChI Key
- QCWGBMWYLYKEIU-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,21H,2-11H2,1H3
- IUPAC Name
- 6-hydroxy-5-undecyl-4,7-dihydro-1,3-benzothiazole-4,7-dione
- SMILES
- CCCCCCCCCCCC1=C(O)C(=O)C2=C(N=CS2)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3016416
- PubChem Substance
- 46507980
- ChemSpider
- 20082687
- ZINC
- ZINC000014881301
- PDBe Ligand
- UHD
- PDB Entries
- 1sqv
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 0.00186 mg/mL ALOGPS logP 4.51 ALOGPS logP 4.99 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 4.18 Chemaxon pKa (Strongest Basic) -0.81 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 67.26 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 93.14 m3·mol-1 Chemaxon Polarizability 38.64 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 + 1.0 Blood Brain Barrier + 0.7371 Caco-2 permeable - 0.5328 P-glycoprotein substrate Substrate 0.6222 P-glycoprotein inhibitor I Non-inhibitor 0.8151 P-glycoprotein inhibitor II Non-inhibitor 0.8117 Renal organic cation transporter Non-inhibitor 0.8508 CYP450 2C9 substrate Non-substrate 0.7606 CYP450 2D6 substrate Non-substrate 0.809 CYP450 3A4 substrate Non-substrate 0.5602 CYP450 1A2 substrate Inhibitor 0.8218 CYP450 2C9 inhibitor Inhibitor 0.5095 CYP450 2D6 inhibitor Non-inhibitor 0.8179 CYP450 2C19 inhibitor Inhibitor 0.648 CYP450 3A4 inhibitor Non-inhibitor 0.8383 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.747 Ames test Non AMES toxic 0.6331 Carcinogenicity Non-carcinogens 0.9639 Biodegradation Not ready biodegradable 0.842 Rat acute toxicity 2.4590 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9491 hERG inhibition (predictor II) Non-inhibitor 0.8707
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1119000000-ab4d9265f36933fa929c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-b4c97c25ec59e26aeaff Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00gr-0947000000-498428ef5a67094fe08e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03kd-6591000000-60605328818ed2eaa101 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-007k-3594000000-337e28b6c3d452d4d668 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-9730000000-14f57a2cf4b4092623ce 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]- 185.57341 predictedDeepCCS 1.0 (2019) [M+H]+ 187.93141 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.05965 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- This is the heme-containing component of the cytochrome b-c1 complex, which accepts electrons from Rieske protein and transfers electrons to cytochrome c in the mitochondrial respiratory chain.
- Gene Name
- CYC1
- Uniprot ID
- P08574
- Uniprot Name
- Cytochrome c1, heme protein, mitochondrial
- Molecular Weight
- 35421.61 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]
2. DetailsCytochrome b
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis.
- Gene Name
- MT-CYB
- Uniprot ID
- P00156
- Uniprot Name
- Cytochrome b
- Molecular Weight
- 42717.055 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
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formatio...
- Gene Name
- UQCRC1
- Uniprot ID
- P31930
- Uniprot Name
- Cytochrome b-c1 complex subunit 1, mitochondrial
- Molecular Weight
- 52645.305 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
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. The core protein 2 is required fo...
- Gene Name
- UQCRC2
- Uniprot ID
- P22695
- Uniprot Name
- Cytochrome b-c1 complex subunit 2, mitochondrial
- Molecular Weight
- 48442.6 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
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formatio...
- Gene Name
- UQCRH
- Uniprot ID
- P07919
- Uniprot Name
- Cytochrome b-c1 complex subunit 6, mitochondrial
- Molecular Weight
- 10738.68 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]
6. DetailsCytochrome b-c1 complex subunit 8
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit, together with cytoc...
- Gene Name
- UQCRQ
- Uniprot ID
- O14949
- Uniprot Name
- Cytochrome b-c1 complex subunit 8
- Molecular Weight
- 9906.315 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
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis...
- Gene Name
- UQCRFS1
- Uniprot ID
- P47985
- Uniprot Name
- Cytochrome b-c1 complex subunit Rieske, mitochondrial
- Molecular Weight
- 29667.695 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]
8. DetailsCytochrome b-c1 complex subunit 10
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain.This protein may be closely linked...
- Gene Name
- UQCR11
- Uniprot ID
- O14957
- Uniprot Name
- Cytochrome b-c1 complex subunit 10
- Molecular Weight
- 6569.655 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]
9. DetailsCytochrome b-c1 complex subunit 7
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This component is involved in red...
- Gene Name
- UQCRB
- Uniprot ID
- P14927
- Uniprot Name
- Cytochrome b-c1 complex subunit 7
- Molecular Weight
- 13530.34 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]
10. DetailsCytochrome b-c1 complex subunit 9
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit interacts with cytoc...
- Gene Name
- UQCR10
- Uniprot ID
- Q9UDW1
- Uniprot Name
- Cytochrome b-c1 complex subunit 9
- Molecular Weight
- 7308.42 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 11, 2007 17:49 / Updated at June 12, 2020 16:52