(2S)-2-(1H-indol-3-yl)hexanoic acid
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Identification
- Generic Name
- (2S)-2-(1H-indol-3-yl)hexanoic acid
- DrugBank Accession Number
- DB06980
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 231.2903
Monoisotopic: 231.125928793 - Chemical Formula
- C14H17NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
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- 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
- 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 0.106 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 splash10-002f-9850000000-d64eb20540cba7a9337e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0390000000-c87434edbd10cac92391 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0290000000-ab9634e2b1f9509acc60 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-6950000000-67c04c2873a606a9a938 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kr-0920000000-a6453994006dd76eda21 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-1900000000-28efd5bcd5b675e24e8e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1900000000-2b7f7675eaac32d6485f 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]- 154.79277 predictedDeepCCS 1.0 (2019) [M+H]+ 157.13841 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.22404 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsS-phase kinase-associated protein 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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 transcription. In the SCF complex, serves as an adapter that links the F-box protein to CUL1. The functional specificity of the SCF complex depends on the F-box protein as substrate recognition component. SCF(BTRC) and SCF(FBXW11) direct ubiquitination of CTNNB1 and participate in Wnt signaling. SCF(FBXW11) directs ubiquitination of phosphorylated NFKBIA. SCF(BTRC) directs ubiquitination of NFKBIB, NFKBIE, ATF4, SMAD3, SMAD4, CDC25A, FBXO5, CEP68 and probably NFKB2 (PubMed:25704143). SCF(SKP2) directs ubiquitination of phosphorylated CDKN1B/p27kip and is involved in regulation of G1/S transition. SCF(SKP2) directs ubiquitination of ORC1, CDT1, RBL2, ELF4, CDKN1A, RAG2, FOXO1A, and probably MYC and TAL1. SCF(FBXW7) directs ubiquitination of cyclin E, NOTCH1 released notch intracellular domain (NICD), and probably PSEN1. SCF(FBXW2) directs ubiquitination of GCM1. SCF(FBXO32) directs ubiquitination of MYOD1. SCF(FBXO7) directs ubiquitination of BIRC2 and DLGAP5. SCF(FBXO33) directs ubiquitination of YBX1. SCF(FBXO11) directs ubiquitination of BCL6 and DTL but does not seem to direct ubiquitination of TP53. SCF(BTRC) mediates the ubiquitination of NFKBIA at 'Lys-21' and 'Lys-22'; the degradation frees the associated NFKB1-RELA dimer to translocate into the nucleus and to activate transcription. SCF(CCNF) directs ubiquitination of CCP110. SCF(FBXL3) and SCF(FBXL21) direct ubiquitination of CRY1 and CRY2. SCF(FBXO9) directs ubiquitination of TTI1 and TELO2. SCF(FBXO10) directs ubiquitination of BCL2. Core component of the Cul7-RING(FBXW8) ubiquitin ligase complex, which mediates the ubiquitination and subsequent proteasomal degradation of target proteins (PubMed:35982156)
- Specific Function
- beta-catenin binding
- 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