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Identification
Name5-n-undecyl-6-hydroxy-4,7-dioxobenzothiazole
Accession NumberDB04799
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
Synonyms
SynonymLanguageCode
3-undecyl-2-hydroxydioxobenzothiazolNot AvailableNot Available
6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dioneNot AvailableNot Available
6-Hydroxy-5-undecyl-4,7-benzothiazoledioneNot AvailableNot Available
UHDBTNot AvailableNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number43152-58-5
WeightAverage: 335.461
Monoisotopic: 335.155514361
Chemical FormulaC18H25NO3S
InChI KeyQCWGBMWYLYKEIU-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbonyl Compounds
SubclassKetones
Direct parentp-Quinones
Alternative parentsp-Benzoquinones; Thiazoles; Polyamines; Enols
Substituentsthiazole; azole; enol; polyamine; organonitrogen compound
Classification descriptionThis compound belongs to the p-quinones.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Inhibitor 0.5095
CYP450 2D6 substrate Non-inhibitor 0.8179
CYP450 2C19 substrate Inhibitor 0.648
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.86e-03 g/lALOGPS
logP4.51ALOGPS
logP4.99ChemAxon
logS-5.3ALOGPS
pKa (strongest acidic)6.88ChemAxon
pKa (strongest basic)-0.81ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count1ChemAxon
polar surface area67.26ChemAxon
rotatable bond count10ChemAxon
refractivity93.14ChemAxon
polarizability38.64ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound3016416
PubChem Substance46507980
ChemSpider20082687
HETUHD
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Cytochrome c1, heme protein, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome c1, heme protein, mitochondrial P08574 Details

References:

  1. 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. Pubmed

2. Cytochrome b

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b P00156 Details

References:

  1. 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. Pubmed

3. Cytochrome b-c1 complex subunit 1, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 1, mitochondrial P31930 Details

References:

  1. 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. Pubmed

4. Cytochrome b-c1 complex subunit 2, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 2, mitochondrial P22695 Details

References:

  1. 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. Pubmed

5. Cytochrome b-c1 complex subunit 6, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 6, mitochondrial P07919 Details

References:

  1. 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. Pubmed

6. Cytochrome b-c1 complex subunit 8

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 8 O14949 Details

References:

  1. 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. Pubmed

7. Cytochrome b-c1 complex subunit Rieske, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit Rieske, mitochondrial P47985 Details

References:

  1. 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. Pubmed

8. Cytochrome b-c1 complex subunit 10

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 10 O14957 Details

References:

  1. 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. Pubmed

9. Cytochrome b-c1 complex subunit 7

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 7 P14927 Details

References:

  1. 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. Pubmed

10. Cytochrome b-c1 complex subunit 9

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 9 Q9UDW1 Details

References:

  1. 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. Pubmed

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Drug created on September 11, 2007 11:49 / Updated on September 16, 2013 17:25