2,6,8-Trimethyl-3-Amino-9-Benzyl-9-Methoxynonanoic Acid
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Identification
- Generic Name
- 2,6,8-Trimethyl-3-Amino-9-Benzyl-9-Methoxynonanoic Acid
- DrugBank Accession Number
- DB02506
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 335.4809
Monoisotopic: 335.246043927 - Chemical Formula
- C20H33NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein phosphatase PP1-alpha catalytic subunit Not Available Humans USerine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform Not Available Humans USerine/threonine-protein phosphatase 2A catalytic subunit alpha isoform Not Available Humans USerine/threonine-protein phosphatase 2A 56 kDa regulatory subunit gamma isoform Not Available Humans USerine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B alpha isoform 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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Beta amino acids and derivatives
- Alternative Parents
- Medium-chain fatty acids / Methyl-branched fatty acids / Aralkylamines / Amino fatty acids / Benzene and substituted derivatives / Amino acids / Monocarboxylic acids and derivatives / Dialkyl ethers / Carboxylic acids / Organopnictogen compounds show 4 more
- Substituents
- Amine / Amino acid / Amino fatty acid / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Beta amino acid or derivatives / Branched fatty acid / Carbonyl group / Carboxylic acid show 17 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SWTFXINHZPXNOX-DZBHQSCQSA-N
- InChI
- InChI=1S/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/t14-,15+,16+,18+,19+/m1/s1
- IUPAC Name
- (2S,3S,6R,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldecanoic acid
- SMILES
- [H][C@@](C)(CC[C@]([H])(N)[C@]([H])(C)C(O)=O)C[C@]([H])(C)[C@]([H])(CC1=CC=CC=C1)OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753820
- PubChem Substance
- 46508526
- ChemSpider
- 16743816
- ZINC
- ZINC000033821183
- PDBe Ligand
- ADD
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 0.0042 mg/mL ALOGPS logP 1.32 ALOGPS logP 2.02 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 4.1 Chemaxon pKa (Strongest Basic) 10.59 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.55 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 97.36 m3·mol-1 Chemaxon Polarizability 39.68 Å3 Chemaxon Number of Rings 1 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 + 0.8676 Blood Brain Barrier + 0.7303 Caco-2 permeable + 0.5226 P-glycoprotein substrate Substrate 0.5606 P-glycoprotein inhibitor I Non-inhibitor 0.9006 P-glycoprotein inhibitor II Non-inhibitor 0.8248 Renal organic cation transporter Non-inhibitor 0.829 CYP450 2C9 substrate Non-substrate 0.8109 CYP450 2D6 substrate Non-substrate 0.708 CYP450 3A4 substrate Non-substrate 0.5346 CYP450 1A2 substrate Non-inhibitor 0.6877 CYP450 2C9 inhibitor Non-inhibitor 0.7976 CYP450 2D6 inhibitor Non-inhibitor 0.7566 CYP450 2C19 inhibitor Non-inhibitor 0.8876 CYP450 3A4 inhibitor Non-inhibitor 0.8862 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8266 Ames test Non AMES toxic 0.8855 Carcinogenicity Non-carcinogens 0.9093 Biodegradation Not ready biodegradable 0.7719 Rat acute toxicity 2.1439 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9633 hERG inhibition (predictor II) Non-inhibitor 0.6173
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udr-2931000000-af56b9cfd85caab49907 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0hg9-0196000000-105524c083e2dc17d2e9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0039000000-c6a09e1b1e72dc9d65bb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ff0-3591000000-65bdb706693f1416bbca Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0080-1391000000-f4e52daabd64eac2c78d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-066r-2190000000-883914772a03fd2a219e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ff3-4930000000-9dcb48521b43d4077baf 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]- 186.68663 predictedDeepCCS 1.0 (2019) [M+H]+ 188.58205 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.36076 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ribonucleoprotein complex binding
- Specific Function
- Protein phosphatase that associates with over 200 regulatory proteins to form highly specific holoenzymes which dephosphorylate hundreds of biological targets. Protein phosphatase 1 (PP1) is essent...
- Gene Name
- PPP1CA
- Uniprot ID
- P62136
- Uniprot Name
- Serine/threonine-protein phosphatase PP1-alpha catalytic subunit
- Molecular Weight
- 37511.695 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine phosphatase activity
- Specific Function
- The PR65 subunit of protein phosphatase 2A serves as a scaffolding molecule to coordinate the assembly of the catalytic subunit and a variable regulatory B subunit. Required for proper chromosome s...
- Gene Name
- PPP2R1A
- Uniprot ID
- P30153
- Uniprot Name
- Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform
- Molecular Weight
- 65307.81 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- PP2A is the major phosphatase for microtubule-associated proteins (MAPs). PP2A can modulate the activity of phosphorylase B kinase casein kinase 2, mitogen-stimulated S6 kinase, and MAP-2 kinase. Cooperates with SGO2 to protect centromeric cohesin from separase-mediated cleavage in oocytes specifically during meiosis I (By similarity). Can dephosphorylate SV40 large T antigen and p53/TP53. Activates RAF1 by dephosphorylating it at 'Ser-259'.
- Specific Function
- Gaba receptor binding
- Gene Name
- PPP2CA
- Uniprot ID
- P67775
- Uniprot Name
- Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform
- Molecular Weight
- 35593.93 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein phosphatase type 2a regulator activity
- Specific Function
- The B regulatory subunit might modulate substrate selectivity and catalytic activity, and also might direct the localization of the catalytic enzyme to a particular subcellular compartment. The PP2...
- Gene Name
- PPP2R5C
- Uniprot ID
- Q13362
- Uniprot Name
- Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit gamma isoform
- Molecular Weight
- 61060.235 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine phosphatase activity
- Specific Function
- The B regulatory subunit might modulate substrate selectivity and catalytic activity, and also might direct the localization of the catalytic enzyme to a particular subcellular compartment.
- Gene Name
- PPP2R2A
- Uniprot ID
- P63151
- Uniprot Name
- Serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B alpha isoform
- Molecular Weight
- 51691.6 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 June 13, 2005 13:24 / Updated at July 02, 2020 13:17