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Identification
NameN-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID
Accession NumberDB08271
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 316.373
Monoisotopic: 316.10929245
Chemical FormulaC13H20N2O5S
InChI KeyJIRXORZYIXSWOB-UHFFFAOYSA-N
InChI
InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)
IUPAC Name
N-hydroxy-2-[N-(2-methylpropyl)(4-methoxybenzene)sulfonamido]acetamide
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)CC(=O)NO
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acid Amides
Alternative parentsBenzenesulfonamides; Anisoles; Alkyl Aryl Ethers; Sulfonyls; Sulfonamides; Hydroxamic Acids; Polyamines; Enolates
Substituentsbenzenesulfonamide; anisole; phenol ether; alkyl aryl ether; benzene; sulfonic acid derivative; sulfonyl; sulfonamide; hydroxamic acid; carboxamide group; polyamine; enolate; ether; amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids.
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 + 0.9657
Blood Brain Barrier - 0.646
Caco-2 permeable - 0.6312
P-glycoprotein substrate Substrate 0.6503
P-glycoprotein inhibitor I Non-inhibitor 0.6164
P-glycoprotein inhibitor II Non-inhibitor 0.5772
Renal organic cation transporter Non-inhibitor 0.9114
CYP450 2C9 substrate Non-substrate 0.6256
CYP450 2D6 substrate Non-substrate 0.7806
CYP450 3A4 substrate Substrate 0.5551
CYP450 1A2 substrate Non-inhibitor 0.8401
CYP450 2C9 substrate Non-inhibitor 0.6144
CYP450 2D6 substrate Non-inhibitor 0.8723
CYP450 2C19 substrate Non-inhibitor 0.5636
CYP450 3A4 substrate Non-inhibitor 0.5213
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8173
Ames test Non AMES toxic 0.6144
Carcinogenicity Non-carcinogens 0.5988
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.6605 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9825
hERG inhibition (predictor II) Non-inhibitor 0.7447
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.69e-01 g/lALOGPS
logP0.76ALOGPS
logP0.78ChemAxon
logS-2.7ALOGPS
pKa (strongest acidic)8.74ChemAxon
pKa (strongest basic)-4.8ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area95.94ChemAxon
rotatable bond count6ChemAxon
refractivity77.89ChemAxon
polarizability31.46ChemAxon
number of rings1ChemAxon
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 Compound448002
PubChem Substance99444742
ChemSpider394939
HETNGH
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Stromelysin-2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Stromelysin-2 P09238 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. Macrophage metalloelastase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Macrophage metalloelastase P39900 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. Stromelysin-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Stromelysin-1 P08254 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. Matrix metalloproteinase-20

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Matrix metalloproteinase-20 O60882 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 15:30 / Updated on September 16, 2013 18:09