(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE
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Identification
- Generic Name
- (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE
- DrugBank Accession Number
- DB08186
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 199.2484
Monoisotopic: 199.099714043 - Chemical Formula
- C13H13NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHistone acetyltransferase KAT2B Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- N-alkylindoles
- Direct Parent
- N-alkylindoles
- Alternative Parents
- Indoles / N-methylpyrroles / Benzenoids / Heteroaromatic compounds / Enones / Acryloyl compounds / Ketones / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 2 more
- Substituents
- Acryloyl-group / Alpha,beta-unsaturated ketone / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Enone / Heteroaromatic compound / Hydrocarbon derivative / Indole show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HCYQBFAGILCNRB-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 736407
- PubChem Substance
- 99444657
- ChemSpider
- 643531
- ZINC
- ZINC000012379249
- PDBe Ligand
- MIB
- PDB Entries
- 1zs5
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.142 mg/mL ALOGPS logP 2.43 ALOGPS logP 2.79 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 19.67 Chemaxon pKa (Strongest Basic) -5.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 22 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 62.59 m3·mol-1 Chemaxon Polarizability 22.86 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.789 CYP450 2D6 inhibitor Non-inhibitor 0.7397 CYP450 2C19 inhibitor Inhibitor 0.6571 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a59-0900000000-e2458b7e47802c8c0d5c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-e6db941c93f5c72d3833 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-bf05d7eb9d596f301989 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0890000000-a256c7218732e14e0244 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1900000000-93565b8c45202ff80bf1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-4900000000-410c7c28d3ac479e63c4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-1cd05a029f71c8052d70 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 146.09544 predictedDeepCCS 1.0 (2019) [M+H]+ 148.49101 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.52774 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHistone acetyltransferase KAT2B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transcription factor binding
- Specific Function
- Functions as a histone acetyltransferase (HAT) to promote transcriptional activation. Has significant histone acetyltransferase activity with core histones (H3 and H4), and also with nucleosome cor...
- Gene Name
- KAT2B
- Uniprot ID
- Q92831
- Uniprot Name
- Histone acetyltransferase KAT2B
- Molecular Weight
- 93012.295 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:29 / Updated at June 12, 2020 16:52