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Identification
Name7-[4-(Dimethylamino)Phenyl]-N-Hydroxy-4,6-Dimethyl-7-Oxo-2,4-Heptadienamide
Accession NumberDB04297  (EXPT03123)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 302.3682
Monoisotopic: 302.16304258
Chemical FormulaC17H22N2O3
InChI KeyInChIKey=RTKIYFITIVXBLE-QEQCGCAPSA-N
InChI
InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
IUPAC Name
(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide
SMILES
ONC(=O)\C=C\C(\C)=C\[C@](C)([H])C(=O)C1=CC=C(N(C)C)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassAcetophenones
Direct parentAcetophenones
Alternative parentsBenzoyl Derivatives; Enones; Hydroxamic Acids; Tertiary Amines; Enolates; Polyamines
Substituentsbenzoyl; enone; tertiary amine; hydroxamic acid; carboxamide group; ketone; polyamine; carboxylic acid derivative; enolate; amine; carbonyl group; organonitrogen compound
Classification descriptionThis compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure.
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 + 0.9575
Blood Brain Barrier + 0.7176
Caco-2 permeable - 0.5105
P-glycoprotein substrate Non-substrate 0.6224
P-glycoprotein inhibitor I Non-inhibitor 0.6538
P-glycoprotein inhibitor II Non-inhibitor 0.5915
Renal organic cation transporter Non-inhibitor 0.9379
CYP450 2C9 substrate Non-substrate 0.8562
CYP450 2D6 substrate Non-substrate 0.8119
CYP450 3A4 substrate Substrate 0.5678
CYP450 1A2 substrate Non-inhibitor 0.6158
CYP450 2C9 substrate Non-inhibitor 0.6977
CYP450 2D6 substrate Non-inhibitor 0.8863
CYP450 2C19 substrate Non-inhibitor 0.7953
CYP450 3A4 substrate Non-inhibitor 0.7435
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8711
Ames test AMES toxic 0.6244
Carcinogenicity Carcinogens 0.6893
Biodegradation Not ready biodegradable 0.9746
Rat acute toxicity 2.2849 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9802
hERG inhibition (predictor II) Non-inhibitor 0.8463
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.25e-02 g/lALOGPS
logP2.36ALOGPS
logP2.41ChemAxon
logS-3.9ALOGPS
pKa (strongest acidic)9.57ChemAxon
pKa (strongest basic)3.36ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area69.64ChemAxon
rotatable bond count6ChemAxon
refractivity90.24ChemAxon
polarizability33.37ChemAxon
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 Compound444732
PubChem Substance46506659
ChemSpider392575
BindingDB19130
HETTSN
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Histone deacetylase 8

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Histone deacetylase 8 Q9BY41 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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. Acetoin utilization protein

Kind: protein

Organism: Aquifex aeolicus (strain VF5)

Pharmacological action: unknown

Components

Name UniProt ID Details
Acetoin utilization protein O67135 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. Histone deacetylase 7

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Histone deacetylase 7 Q8WUI4 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 June 13, 2005 07:24 / Updated on September 16, 2013 17:24