Identification
- Generic Name
- 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE
- DrugBank Accession Number
- DB08655
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE (DB08655)
- Weight
- Average: 227.2585
Monoisotopic: 227.094628665 - Chemical Formula
- C14H13NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCREB-binding protein 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.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 carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Carbazoles
- Direct Parent
- Carbazoles
- Alternative Parents
- 3-alkylindoles / Aryl alkyl ketones / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Acetamides / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- 3-alkylindole / Acetamide / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Benzenoid / Carbazole / Heteroaromatic compound / Hydrocarbon derivative show 10 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
- MIGJEXKBUJPKJF-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H13NO2/c1-9(16)15-12-7-3-2-5-10(12)11-6-4-8-13(17)14(11)15/h2-3,5,7H,4,6,8H2,1H3
- IUPAC Name
- 9-acetyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
- SMILES
- CC(=O)N1C2=CC=CC=C2C2=C1C(=O)CCC2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 853608
- PubChem Substance
- 99445126
- ChemSpider
- 746007
- BindingDB
- 50158692
- ChEMBL
- CHEMBL1236441
- ZINC
- ZINC000000393073
- PDBe Ligand
- TTR
- PDB Entries
- 2d82
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 0.188 mg/mL ALOGPS logP 2.7 ALOGPS logP 1.62 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 16.31 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 39.07 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 64.56 m3·mol-1 Chemaxon Polarizability 24.52 Å3 Chemaxon Number of Rings 3 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 + 0.9942 Caco-2 permeable + 0.6447 P-glycoprotein substrate Non-substrate 0.7738 P-glycoprotein inhibitor I Inhibitor 0.5 P-glycoprotein inhibitor II Inhibitor 0.5053 Renal organic cation transporter Non-inhibitor 0.6306 CYP450 2C9 substrate Non-substrate 0.6802 CYP450 2D6 substrate Non-substrate 0.7518 CYP450 3A4 substrate Substrate 0.6215 CYP450 1A2 substrate Inhibitor 0.695 CYP450 2C9 inhibitor Inhibitor 0.6503 CYP450 2D6 inhibitor Non-inhibitor 0.9222 CYP450 2C19 inhibitor Inhibitor 0.8368 CYP450 3A4 inhibitor Non-inhibitor 0.7362 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7776 Ames test Non AMES toxic 0.7066 Carcinogenicity Non-carcinogens 0.959 Biodegradation Not ready biodegradable 0.5214 Rat acute toxicity 1.9817 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9181 hERG inhibition (predictor II) Non-inhibitor 0.7277
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Acetylates histones, giving a specific tag for transcriptional activation. Also acetylates non-histone proteins, like NCOA3 and FOXO1. Binds specifically to phosphorylated CREB and enhances its tra...
- Gene Name
- CREBBP
- Uniprot ID
- Q92793
- Uniprot Name
- CREB-binding protein
- Molecular Weight
- 265349.765 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 21:33 / Updated at June 12, 2020 16:52