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Identification
Name(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE
Accession NumberDB08186
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 199.2484
Monoisotopic: 199.099714043
Chemical FormulaC13H13NO
InChI KeyHCYQBFAGILCNRB-BQYQJAHWSA-N
InChI
InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+
IUPAC Name
(3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one
SMILES
CN1C=C(\C=C\C(C)=O)C2=CC=CC=C12
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassIndoles
Direct parentIndoles
Alternative parentsBenzene and Substituted Derivatives; N-methylpyrroles; Acryloyl Compounds; Enones; Enolates; Polyamines
Substituentsn-methylpyrrole; benzene; substituted pyrrole; n-substituted pyrrole; acryloyl-group; pyrrole; enone; ketone; polyamine; enolate; organonitrogen compound; carbonyl group; amine
Classification descriptionThis compound belongs to the indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
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 + 1.0
Blood Brain Barrier + 0.9926
Caco-2 permeable + 0.7592
P-glycoprotein substrate Non-substrate 0.769
P-glycoprotein inhibitor I Non-inhibitor 0.8207
P-glycoprotein inhibitor II Non-inhibitor 0.6153
Renal organic cation transporter Non-inhibitor 0.6891
CYP450 2C9 substrate Non-substrate 0.7901
CYP450 2D6 substrate Non-substrate 0.7494
CYP450 3A4 substrate Non-substrate 0.5223
CYP450 1A2 substrate Inhibitor 0.8268
CYP450 2C9 substrate Non-inhibitor 0.789
CYP450 2D6 substrate Non-inhibitor 0.7397
CYP450 2C19 substrate Inhibitor 0.6571
CYP450 3A4 substrate Non-inhibitor 0.8518
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6864
Ames test Non AMES toxic 0.5327
Carcinogenicity Non-carcinogens 0.905
Biodegradation Not ready biodegradable 0.7562
Rat acute toxicity 2.2302 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9178
hERG inhibition (predictor II) Non-inhibitor 0.8652
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.42e-01 g/lALOGPS
logP2.43ALOGPS
logP2.79ChemAxon
logS-3.1ALOGPS
pKa (strongest acidic)19.67ChemAxon
pKa (strongest basic)-5.1ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count0ChemAxon
polar surface area22ChemAxon
rotatable bond count2ChemAxon
refractivity62.59ChemAxon
polarizability22.86ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound736407
PubChem Substance99444657
ChemSpider643531
HETMIB
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Histone acetyltransferase KAT2B

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Histone acetyltransferase KAT2B Q92831 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 15:29 / Updated on September 16, 2013 18:08