Identification
- Generic Name
- (2S)-2-(1H-indol-3-yl)hexanoic acid
- DrugBank Accession Number
- DB06980
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2S)-2-(1H-indol-3-yl)hexanoic acid (DB06980)
- Weight
- Average: 231.2903
Monoisotopic: 231.125928793 - Chemical Formula
- C14H17NO2
- 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 US-phase kinase-associated protein 1 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 indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolyl carboxylic acids and derivatives
- Direct Parent
- Indole-3-acetic acid derivatives
- Alternative Parents
- 3-alkylindoles / Medium-chain fatty acids / Heterocyclic fatty acids / Amino fatty acids / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds show 5 more
- Substituents
- 3-alkylindole / Amino fatty acid / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acid / Fatty acyl show 15 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
- RCBHCHBXRBYJGU-NSHDSACASA-N
- InChI
- InChI=1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1
- IUPAC Name
- (2S)-2-(1H-indol-3-yl)hexanoic acid
- SMILES
- [H][C@@](CCCC)(C(O)=O)C1=CNC2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PDB Entries
- 3c6o
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 0.106 mg/mL ALOGPS logP 3.42 ALOGPS logP 3.59 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 4.82 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 53.09 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 66.83 m3·mol-1 Chemaxon Polarizability 25.68 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9705 Caco-2 permeable - 0.5178 P-glycoprotein substrate Non-substrate 0.5469 P-glycoprotein inhibitor I Non-inhibitor 0.9872 P-glycoprotein inhibitor II Non-inhibitor 0.8873 Renal organic cation transporter Non-inhibitor 0.8517 CYP450 2C9 substrate Non-substrate 0.7646 CYP450 2D6 substrate Non-substrate 0.7852 CYP450 3A4 substrate Non-substrate 0.71 CYP450 1A2 substrate Inhibitor 0.7799 CYP450 2C9 inhibitor Non-inhibitor 0.608 CYP450 2D6 inhibitor Non-inhibitor 0.9285 CYP450 2C19 inhibitor Non-inhibitor 0.598 CYP450 3A4 inhibitor Non-inhibitor 0.8427 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7471 Ames test Non AMES toxic 0.928 Carcinogenicity Non-carcinogens 0.9431 Biodegradation Not ready biodegradable 0.6597 Rat acute toxicity 2.3622 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.965 hERG inhibition (predictor II) Non-inhibitor 0.9485
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
- Ubiquitin-protein transferase activity
- Specific Function
- Essential component of the SCF (SKP1-CUL1-F-box protein) ubiquitin ligase complex, which mediates the ubiquitination of proteins involved in cell cycle progression, signal transduction and transcri...
- Gene Name
- SKP1
- Uniprot ID
- P63208
- Uniprot Name
- S-phase kinase-associated protein 1
- Molecular Weight
- 18657.86 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 21:18 / Updated at June 12, 2020 16:52