Identification
- Generic Name
- (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid
- DrugBank Accession Number
- DB06982
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid (DB06982)
- Weight
- Average: 374.4739
Monoisotopic: 374.220557458 - Chemical Formula
- C21H30N2O4
- 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
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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 / Amino fatty acids / Branched fatty acids / Heterocyclic fatty acids / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Carbamate esters / Organic carbonic acids and derivatives show 8 more
- Substituents
- 3-alkylindole / Amino fatty acid / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Branched fatty acid / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxylic acid show 18 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
- AWVCKFLATUTBCX-INIZCTEOSA-N
- InChI
- InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1
- IUPAC Name
- (2S)-8-{[(tert-butoxy)carbonyl]amino}-2-(1H-indol-3-yl)octanoic acid
- SMILES
- [H][C@@](CCCCCCNC(=O)OC(C)(C)C)(C(O)=O)C1=CNC2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24768548
- PubChem Substance
- 99443453
- ChemSpider
- 25057551
- ZINC
- ZINC000053683754
- PDBe Ligand
- 2S8
- PDB Entries
- 3c6n
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 0.00303 mg/mL ALOGPS logP 4.29 ALOGPS logP 4.42 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 4.76 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 91.42 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 104.49 m3·mol-1 Chemaxon Polarizability 42.48 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 + 0.9909 Blood Brain Barrier + 0.809 Caco-2 permeable - 0.6628 P-glycoprotein substrate Substrate 0.6909 P-glycoprotein inhibitor I Non-inhibitor 0.7378 P-glycoprotein inhibitor II Inhibitor 0.8592 Renal organic cation transporter Non-inhibitor 0.8384 CYP450 2C9 substrate Non-substrate 0.8091 CYP450 2D6 substrate Non-substrate 0.7606 CYP450 3A4 substrate Substrate 0.5871 CYP450 1A2 substrate Non-inhibitor 0.5469 CYP450 2C9 inhibitor Non-inhibitor 0.7433 CYP450 2D6 inhibitor Non-inhibitor 0.8824 CYP450 2C19 inhibitor Non-inhibitor 0.6768 CYP450 3A4 inhibitor Non-inhibitor 0.822 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6109 Ames test Non AMES toxic 0.8311 Carcinogenicity Non-carcinogens 0.9128 Biodegradation Not ready biodegradable 0.9955 Rat acute toxicity 2.6528 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.965 hERG inhibition (predictor II) Non-inhibitor 0.7702
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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