Identification
- Generic Name
- 5-Heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione
- DrugBank Accession Number
- DB07636
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-Heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione (DB07636)
- Weight
- Average: 279.35
Monoisotopic: 279.092914585 - Chemical Formula
- C14H17NO3S
- 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 UCytochrome b Not Available Humans UCytochrome b-c1 complex subunit Rieske, mitochondrial Not Available Humans UCytochrome c1, heme protein, mitochondrial 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
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 611207-02-4
- InChI Key
- PJALLUJRPFUWAF-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,16H,2-7H2,1H3
- IUPAC Name
- 5-heptyl-4-hydroxy-6,7-dihydro-1,3-benzothiazole-6,7-dione
- SMILES
- CCCCCCCC1=C(O)C2=C(SC=N2)C(=O)C1=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1p84
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 0.0144 mg/mL ALOGPS logP 2.81 ALOGPS logP 3.69 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 4.46 Chemaxon pKa (Strongest Basic) -0.56 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 6 Chemaxon Refractivity 74.64 m3·mol-1 Chemaxon Polarizability 30.08 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 splash10-001i-0090000000-e2e5cf134d215ad5bdbb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-645327950c6e8782f270 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0690000000-79a2eff4493449b11314 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00n0-1970000000-de663c6c6808eef53c81 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02g6-3960000000-f6c7c87addbabca04f62 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0c09-4940000000-cc7508c1d9ed7c76cc3b Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- 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
- 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]
- 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]
- 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]
- 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 15, 2010 21:24 / Updated at June 12, 2020 16:52