(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
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Identification
- Generic Name
- (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
- DrugBank Accession Number
- DB07806
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 441.543
Monoisotopic: 441.172227057 - Chemical Formula
- C23H27N3O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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 n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids and derivatives
- Alternative Parents
- Alpha amino acid amides / Beta amino acids and derivatives / Phenylacetamides / D-alpha-amino acids / Thiazolidines / Secondary carboxylic acid amides / Amino acids / Thiohemiaminal derivatives / Monocarboxylic acids and derivatives / Azacyclic compounds show 7 more
- Substituents
- Alpha-amino acid amide / Amine / Amino acid / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Beta amino acid or derivatives / Carbonyl group / Carboxamide group / Carboxylic acid show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- monocarboxylic acid amide, thiazolidinemonocarboxylic acid (CHEBI:42719)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UDMBRVGTYILYDX-SVFBPWRDSA-N
- InChI
- InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1
- IUPAC Name
- (2R,4S)-2-[(R)-(benzylcarbamoyl)(2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
- SMILES
- [H][C@@](NC(=O)CC1=CC=CC=C1)(C(=O)NCC1=CC=CC=C1)[C@]1([H])N[C@@]([H])(C(O)=O)C(C)(C)S1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1hte
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 0.00532 mg/mL ALOGPS logP 1.46 ALOGPS logP 0.25 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 2.89 Chemaxon pKa (Strongest Basic) 6.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 107.53 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 118.94 m3·mol-1 Chemaxon Polarizability 46.01 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7917 Blood Brain Barrier - 0.9316 Caco-2 permeable - 0.7569 P-glycoprotein substrate Substrate 0.7247 P-glycoprotein inhibitor I Non-inhibitor 0.7901 P-glycoprotein inhibitor II Non-inhibitor 0.9901 Renal organic cation transporter Non-inhibitor 0.9219 CYP450 2C9 substrate Non-substrate 0.7098 CYP450 2D6 substrate Non-substrate 0.7891 CYP450 3A4 substrate Substrate 0.507 CYP450 1A2 substrate Non-inhibitor 0.7811 CYP450 2C9 inhibitor Non-inhibitor 0.745 CYP450 2D6 inhibitor Non-inhibitor 0.9085 CYP450 2C19 inhibitor Non-inhibitor 0.7177 CYP450 3A4 inhibitor Non-inhibitor 0.6009 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5595 Ames test Non AMES toxic 0.853 Carcinogenicity Non-carcinogens 0.7975 Biodegradation Not ready biodegradable 0.9927 Rat acute toxicity 2.4535 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9991 hERG inhibition (predictor II) Non-inhibitor 0.7959
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0904100000-cc87c5d0ad91db5deddb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0239000000-2ccd75ee46172165c0d2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0911000000-aa28e1b4db59a73bcdce Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-054o-2259100000-059f1bdfac0fd1b30692 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-3921100000-2aea34ce1979f2b90abc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-7942000000-1b427f8b0ae484e1ed58 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]- 201.74644 predictedDeepCCS 1.0 (2019) [M+H]+ 203.64185 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.39891 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 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 21:26 / Updated at June 12, 2020 16:52