Identification
- Generic Name
- 1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine
- DrugBank Accession Number
- DB08363
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine (DB08363)
- Weight
- Average: 238.3275
Monoisotopic: 238.146998586 - Chemical Formula
- C16H18N2
- 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 UCellular tumor antigen p53 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
- N-alkylindoles / Indoles / Aralkylamines / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbazole / Heteroaromatic compound / Hydrocarbon derivative / Indole / N-alkylindole
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LBPNOEAFWYTTEB-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3
- IUPAC Name
- [(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine
- SMILES
- CCN1C2=CC=C(CNC)C=C2C2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4722579
- PubChem Substance
- 99444834
- ChemSpider
- 3909885
- ChEMBL
- CHEMBL1235116
- ZINC
- ZINC000003888893
- PDBe Ligand
- P83
- PDB Entries
- 2vuk
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 0.0246 mg/mL ALOGPS logP 3.72 ALOGPS logP 3.23 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) 9.41 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 16.96 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 76.37 m3·mol-1 Chemaxon Polarizability 28.69 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 + 0.9891 Caco-2 permeable + 0.6285 P-glycoprotein substrate Substrate 0.5507 P-glycoprotein inhibitor I Non-inhibitor 0.828 P-glycoprotein inhibitor II Inhibitor 0.6245 Renal organic cation transporter Inhibitor 0.5545 CYP450 2C9 substrate Non-substrate 0.8225 CYP450 2D6 substrate Non-substrate 0.7443 CYP450 3A4 substrate Non-substrate 0.6042 CYP450 1A2 substrate Inhibitor 0.8602 CYP450 2C9 inhibitor Non-inhibitor 0.7349 CYP450 2D6 inhibitor Inhibitor 0.862 CYP450 2C19 inhibitor Inhibitor 0.6457 CYP450 3A4 inhibitor Inhibitor 0.5866 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8487 Ames test AMES toxic 0.7925 Carcinogenicity Non-carcinogens 0.8675 Biodegradation Not ready biodegradable 0.9426 Rat acute toxicity 2.9492 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.859 hERG inhibition (predictor II) Inhibitor 0.688
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
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- TP53
- Uniprot ID
- P04637
- Uniprot Name
- Cellular tumor antigen p53
- Molecular Weight
- 43652.79 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 21:31 / Updated at June 12, 2020 16:52