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Identification
Name4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
Accession NumberDB07121
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 413.512
Monoisotopic: 413.107912241
Chemical FormulaC17H23N3O5S2
InChI KeyAANXPIMDONQTQF-HNNXBMFYSA-N
InChI
InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1
IUPAC Name
(3S)-4-({4-[(4-aminobut-2-yn-1-yl)oxy]benzene}sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILES
[H][C@]1(N(CCSC1(C)C)S(=O)(=O)C1=CC=C(OCC#CCN)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; Polyamines; Thioethers; Enolates; Monoalkylamines
Substituentsphenol ether; alkyl aryl ether; 1,4-thiazinane; para-thiazine; sulfonic acid derivative; sulfonamide; sulfonyl; carboxamide group; hydroxamic acid; thioether; enolate; carboxylic acid derivative; polyamine; ether; primary aliphatic amine; primary amine; 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 + 0.6754
Blood Brain Barrier - 0.7132
Caco-2 permeable - 0.6435
P-glycoprotein substrate Substrate 0.8185
P-glycoprotein inhibitor I Non-inhibitor 0.6157
P-glycoprotein inhibitor II Non-inhibitor 0.6344
Renal organic cation transporter Non-inhibitor 0.7954
CYP450 2C9 substrate Non-substrate 0.6209
CYP450 2D6 substrate Non-substrate 0.7962
CYP450 3A4 substrate Substrate 0.5541
CYP450 1A2 substrate Non-inhibitor 0.8047
CYP450 2C9 substrate Non-inhibitor 0.6723
CYP450 2D6 substrate Non-inhibitor 0.8577
CYP450 2C19 substrate Non-inhibitor 0.6437
CYP450 3A4 substrate Inhibitor 0.7552
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8294
Ames test Non AMES toxic 0.5822
Carcinogenicity Non-carcinogens 0.6543
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.4981 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9843
hERG inhibition (predictor II) Non-inhibitor 0.5423
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.035ALOGPS
logP1.03ALOGPS
logP-0.21ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)8.45ChemAxon
pKa (Strongest Basic)9.06ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.96 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity104.76 m3·mol-1ChemAxon
Polarizability41.55 Å3ChemAxon
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 Compound6102708
PubChem Substance99443592
ChemSpider4810225
HET4NH
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 15:19 / Updated on September 16, 2013 18:05