Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL
- DrugBank Accession Number
- DB08447
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL (DB08447)
- Weight
- Average: 232.3214
Monoisotopic: 232.157563272 - Chemical Formula
- C14H20N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UGroup IIE secretory phospholipase A2 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 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indoles
- Direct Parent
- 3-alkylindoles
- Alternative Parents
- Aralkylamines / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Trialkylamines / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- 3-alkylindole / Alcohol / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KKQDXWHOFSMCSA-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3
- IUPAC Name
- 3-{3-[(dimethylamino)methyl]-1H-indol-7-yl}propan-1-ol
- SMILES
- CN(C)CC1=CNC2=C1C=CC=C2CCCO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23640750
- PubChem Substance
- 99444918
- ChemSpider
- 22378086
- ZINC
- ZINC000016052442
- PDBe Ligand
- PZZ
- PDB Entries
- 2qhw / 4hmb / 4qgd
Clinical Trials
- Clinical Trials
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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 0.879 mg/mL ALOGPS logP 2.07 ALOGPS logP 1.98 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 15.78 Chemaxon pKa (Strongest Basic) 9.05 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 39.26 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 71.86 m3·mol-1 Chemaxon Polarizability 27.53 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 + 0.9927 Blood Brain Barrier + 0.8591 Caco-2 permeable - 0.5176 P-glycoprotein substrate Substrate 0.6221 P-glycoprotein inhibitor I Non-inhibitor 0.9569 P-glycoprotein inhibitor II Non-inhibitor 0.7138 Renal organic cation transporter Non-inhibitor 0.6066 CYP450 2C9 substrate Non-substrate 0.8234 CYP450 2D6 substrate Non-substrate 0.6182 CYP450 3A4 substrate Non-substrate 0.5707 CYP450 1A2 substrate Non-inhibitor 0.7613 CYP450 2C9 inhibitor Non-inhibitor 0.8878 CYP450 2D6 inhibitor Non-inhibitor 0.691 CYP450 2C19 inhibitor Non-inhibitor 0.8898 CYP450 3A4 inhibitor Non-inhibitor 0.7967 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8768 Ames test Non AMES toxic 0.6815 Carcinogenicity Non-carcinogens 0.9241 Biodegradation Not ready biodegradable 0.988 Rat acute toxicity 2.4471 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9057 hERG inhibition (predictor II) Non-inhibitor 0.6988
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000f-6960000000-d785bfbaa52ce1c616d7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-7e3869e61450556e357d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0190000000-2fca0f1e90ba1e3b975e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0930000000-566cd09afb6864a29619 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1190000000-34660d1f9b447eaedbe9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-0900000000-e11b40fc68b18e76bdfc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001c-1900000000-d811da4f0889c8cb7997 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]- 145.7817 predictedDeepCCS 1.0 (2019) [M+H]+ 148.14313 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.53929 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Secretory calcium-dependent phospholipase A2 that primarily targets extracellular phospholipids (PubMed:10681567, PubMed:11922621, PubMed:28883454). Hydrolyzes the ester bond of the fatty acyl group attached at sn-2 position of phospholipids (phospholipase A2 activity), releasing various unsaturated fatty acids including oleoate, linoleoate, arachidonate, docosahexaenoate and lysophosphatidylethanolamines in preference to lysophosphatidylcholines (PubMed:10681567, PubMed:28883454). In response to high-fat diet, hydrolyzes minor lipoprotein phospholipids including phosphatidylserines, phosphatidylinositols and phosphatidylglycerols, altering lipoprotein composition and fat storage in adipose tissue and liver (By similarity). May act in an autocrine and paracrine manner (PubMed:11922621). Contributes to lipid remodeling of cellular membranes and generation of lipid mediators involved in pathogen clearance. Cleaves sn-2 fatty acyl chains of phosphatidylglycerols and phosphatidylethanolamines, which are major components of membrane phospholipids in bacteria (PubMed:11922621). Acts as a hair follicle phospholipase A2. Selectively releases lysophosphatidylethanolamines (LPE) and various unsaturated fatty acids in skin to regulate hair follicle homeostasis (By similarity). May regulate the inflammatory response by releasing arachidonate, a precursor of prostaglandins and leukotrienes (PubMed:11922621). Upon allergen exposure, may participate in allergic inflammatory response by enhancing leukotriene C4 synthesis and degranulation in mast cells (By similarity)
- Specific Function
- calcium ion binding
- Gene Name
- PLA2G2E
- Uniprot ID
- Q9NZK7
- Uniprot Name
- Group IIE secretory phospholipase A2
- Molecular Weight
- 15988.525 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