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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
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: 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]benzenesulfonyl}-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Phenol ether
  • Alkyl aryl ether
  • 1,4-thiazinane
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Hydroxamic acid
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Thioether
  • Ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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+0.6754
Blood Brain Barrier-0.7132
Caco-2 permeable-0.6435
P-glycoprotein substrateSubstrate0.8185
P-glycoprotein inhibitor INon-inhibitor0.6157
P-glycoprotein inhibitor IINon-inhibitor0.6344
Renal organic cation transporterNon-inhibitor0.7954
CYP450 2C9 substrateNon-substrate0.6209
CYP450 2D6 substrateNon-substrate0.7962
CYP450 3A4 substrateSubstrate0.5541
CYP450 1A2 substrateNon-inhibitor0.8047
CYP450 2C9 substrateNon-inhibitor0.6723
CYP450 2D6 substrateNon-inhibitor0.8577
CYP450 2C19 substrateNon-inhibitor0.6437
CYP450 3A4 substrateInhibitor0.7552
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8294
Ames testNon AMES toxic0.5822
CarcinogenicityNon-carcinogens0.6543
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4981 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9843
hERG inhibition (predictor II)Non-inhibitor0.5423
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.035 mg/mLALOGPS
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 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

Comments
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Drug created on September 15, 2010 15:19 / Updated on September 16, 2013 18:05