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Identification
Name(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
Accession NumberDB07964
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 398.497
Monoisotopic: 398.097013204
Chemical FormulaC17H22N2O5S2
InChI KeyInChIKey=CVZIHNYAZLXRRS-HNNXBMFYSA-N
InChI
InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
IUPAC Name
(3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILES
[H][C@]1(N(CCSC1(C)C)S(=O)(=O)C1=CC=C(OCC#CC)C=C1)C(=O)NO
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzenesulfonamides
Direct parentBenzenesulfonamides
Alternative parentsPhenol Ethers; Alkyl Aryl Ethers; Thiomorpholines; 1,4-Thiazines; Sulfonamides; Sulfonyls; Hydroxamic Acids; Enolates; Thioethers; Polyamines
Substituentsphenol ether; alkyl aryl ether; 1,4-thiazinane; para-thiazine; sulfonyl; sulfonic acid derivative; sulfonamide; hydroxamic acid; carboxamide group; polyamine; ether; thioether; enolate; carboxylic acid derivative; amine; organonitrogen compound
Classification descriptionThis compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
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 - 0.5135
Blood Brain Barrier - 0.8
Caco-2 permeable - 0.6193
P-glycoprotein substrate Substrate 0.7861
P-glycoprotein inhibitor I Inhibitor 0.5438
P-glycoprotein inhibitor II Inhibitor 0.7275
Renal organic cation transporter Non-inhibitor 0.7822
CYP450 2C9 substrate Non-substrate 0.5416
CYP450 2D6 substrate Non-substrate 0.7932
CYP450 3A4 substrate Substrate 0.5849
CYP450 1A2 substrate Non-inhibitor 0.7962
CYP450 2C9 substrate Non-inhibitor 0.6007
CYP450 2D6 substrate Non-inhibitor 0.8475
CYP450 2C19 substrate Non-inhibitor 0.6096
CYP450 3A4 substrate Inhibitor 0.9026
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6914
Ames test Non AMES toxic 0.59
Carcinogenicity Non-carcinogens 0.6652
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.5389 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9805
hERG inhibition (predictor II) Non-inhibitor 0.555
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.68e-02 g/lALOGPS
logP2.18ALOGPS
logP1.82ChemAxon
logS-4.4ALOGPS
pKa (strongest acidic)8.7ChemAxon
pKa (strongest basic)-4.9ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area95.94ChemAxon
rotatable bond count5ChemAxon
refractivity101.33ChemAxon
polarizability40.54ChemAxon
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 Compound5288615
PubChem Substance99444435
ChemSpider4450742
HETIH6
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

Comments
Drug created on September 15, 2010 15:27 / Updated on September 16, 2013 18:08