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Identification
Name3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
Accession NumberDB07079
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 284.394
Monoisotopic: 284.054085758
Chemical FormulaC13H16O3S2
InChI KeyCARKQNSZFCLNKM-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3
IUPAC Name
3-[4-(but-2-yn-1-yloxy)benzenesulfonyl]propane-1-thiol
SMILES
CC#CCOC1=CC=C(C=C1)S(=O)(=O)CCCS
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenol ethers
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenol ether
  • Alkyl aryl ether
  • Sulfonyl
  • Sulfone
  • Ether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9846
Blood Brain Barrier+0.9271
Caco-2 permeable-0.5626
P-glycoprotein substrateNon-substrate0.6749
P-glycoprotein inhibitor INon-inhibitor0.6141
P-glycoprotein inhibitor IINon-inhibitor0.9514
Renal organic cation transporterNon-inhibitor0.8004
CYP450 2C9 substrateNon-substrate0.6428
CYP450 2D6 substrateNon-substrate0.7928
CYP450 3A4 substrateNon-substrate0.5479
CYP450 1A2 substrateNon-inhibitor0.6201
CYP450 2C9 substrateNon-inhibitor0.568
CYP450 2D6 substrateNon-inhibitor0.8797
CYP450 2C19 substrateInhibitor0.5516
CYP450 3A4 substrateNon-inhibitor0.7475
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6132
Ames testNon AMES toxic0.5197
CarcinogenicityNon-carcinogens0.5701
BiodegradationNot ready biodegradable0.5903
Rat acute toxicity2.5480 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.878
hERG inhibition (predictor II)Non-inhibitor0.8154
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00897 mg/mLALOGPS
logP3.21ALOGPS
logP2.49ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)10.19ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.37 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity76.71 m3·mol-1ChemAxon
Polarizability30.44 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Disintegrin and metalloproteinase domain-containing protein 17

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Disintegrin and metalloproteinase domain-containing protein 17 P78536 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 15, 2010 15:18 / Updated on September 16, 2013 18:05