(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate
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Identification
- Generic Name
- (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate
- DrugBank Accession Number
- DB08408
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 362.485
Monoisotopic: 362.18754277 - Chemical Formula
- C16H30N2O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAcetyl-CoA acetyltransferase Not Available Zoogloea ramigera - 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
- N-acyl amines / Monosaccharides / Secondary carboxylic acid amides / Secondary alcohols / Carboxylic acid esters / Monocarboxylic acids and derivatives / Alkylthiols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkylthiol / Beta amino acid or derivatives / Carbonyl group / Carboxamide group / Carboxylic acid ester / Fatty acyl / Fatty amide / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KVQSHCZSRKQWCB-LBPRGKRZSA-N
- InChI
- InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1
- IUPAC Name
- (3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate
- SMILES
- [H][C@](O)(C(=O)NCCC(=O)NCCS)C(C)(C)COC(=O)C(C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25011727
- PubChem Substance
- 99444879
- ChemSpider
- 25060404
- ZINC
- ZINC000013522155
- PDBe Ligand
- PN5
- PDB Entries
- 2vu2
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 0.0754 mg/mL ALOGPS logP 1.53 ALOGPS logP 0.71 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 10.07 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 104.73 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 93.56 m3·mol-1 Chemaxon Polarizability 39.78 Å3 Chemaxon Number of Rings 0 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 - 0.7172 Blood Brain Barrier - 0.6631 Caco-2 permeable - 0.6918 P-glycoprotein substrate Substrate 0.6054 P-glycoprotein inhibitor I Non-inhibitor 0.5089 P-glycoprotein inhibitor II Non-inhibitor 0.5192 Renal organic cation transporter Non-inhibitor 0.9522 CYP450 2C9 substrate Non-substrate 0.8313 CYP450 2D6 substrate Non-substrate 0.787 CYP450 3A4 substrate Non-substrate 0.5125 CYP450 1A2 substrate Non-inhibitor 0.876 CYP450 2C9 inhibitor Non-inhibitor 0.8741 CYP450 2D6 inhibitor Non-inhibitor 0.8804 CYP450 2C19 inhibitor Non-inhibitor 0.7824 CYP450 3A4 inhibitor Non-inhibitor 0.7074 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8481 Ames test Non AMES toxic 0.8507 Carcinogenicity Non-carcinogens 0.8626 Biodegradation Not ready biodegradable 0.9385 Rat acute toxicity 2.2020 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9975 hERG inhibition (predictor II) Non-inhibitor 0.8259
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9231000000-38ae7f2ed06536832823 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0169000000-a67b0a17e81dcb0dd736 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01tc-0395000000-192af2d27da131b76076 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-8953000000-b2b20cd913b39e9cd828 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-1900000000-c28eb3e4775e69642b65 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-055b-7940000000-389a07e1f70943841a0f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-5940000000-3e9c6ec32557d5021220 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]- 182.57747 predictedDeepCCS 1.0 (2019) [M+H]+ 185.1161 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.36101 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAcetyl-CoA acetyltransferase
- Kind
- Protein
- Organism
- Zoogloea ramigera
- Pharmacological action
- Unknown
- General Function
- Acetyl-coa c-acetyltransferase activity
- Specific Function
- Not Available
- Gene Name
- phbA
- Uniprot ID
- P07097
- Uniprot Name
- Acetyl-CoA acetyltransferase
- Molecular Weight
- 40472.955 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