(2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL
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Identification
- Generic Name
- (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL
- DrugBank Accession Number
- DB08160
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 234.339
Monoisotopic: 234.049669082 - Chemical Formula
- C8H14N2O2S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethionine aminopeptidase Not Available Staphylococcus aureus (strain Mu50 / ATCC 700699) - 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 aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Aralkylamines
- Alternative Parents
- Thiazoles / Heteroaromatic compounds / Sulfenyl compounds / Dialkylthioethers / Azacyclic compounds / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives / Aromatic alcohols
- Substituents
- Aralkylamine / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Azole / Dialkylthioether / Heteroaromatic compound / Hydrocarbon derivative / Organic oxygen compound / Organoheterocyclic compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- 1,3-thiazole, butanediols (CHEBI:43864)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NPPGNJAWTLSRQG-LURJTMIESA-N
- InChI
- InChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol
- SMILES
- [H][C@](N)(CCSC)C(O)(O)C1=NC=CS1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288721
- PubChem Substance
- 99444631
- ChemSpider
- 4450821
- ZINC
- ZINC000015894748
- PDBe Ligand
- M3C
- PDB Entries
- 1qxz
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 4.12 mg/mL ALOGPS logP -0.17 ALOGPS logP -0.081 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 8.06 Chemaxon pKa (Strongest Basic) 9.84 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 79.37 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 58.15 m3·mol-1 Chemaxon Polarizability 23.56 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 + 0.7113 Blood Brain Barrier + 0.7774 Caco-2 permeable - 0.6248 P-glycoprotein substrate Substrate 0.6355 P-glycoprotein inhibitor I Non-inhibitor 0.9865 P-glycoprotein inhibitor II Non-inhibitor 0.9919 Renal organic cation transporter Non-inhibitor 0.7991 CYP450 2C9 substrate Non-substrate 0.7535 CYP450 2D6 substrate Non-substrate 0.7616 CYP450 3A4 substrate Non-substrate 0.6618 CYP450 1A2 substrate Non-inhibitor 0.8312 CYP450 2C9 inhibitor Non-inhibitor 0.825 CYP450 2D6 inhibitor Non-inhibitor 0.8808 CYP450 2C19 inhibitor Non-inhibitor 0.8374 CYP450 3A4 inhibitor Non-inhibitor 0.9023 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9583 Ames test Non AMES toxic 0.7813 Carcinogenicity Non-carcinogens 0.9667 Biodegradation Not ready biodegradable 0.7037 Rat acute toxicity 2.2877 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9956 hERG inhibition (predictor II) Non-inhibitor 0.9083
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-5900000000-0d04499f84d18d262464 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0950000000-5646075b72f254a8ae3f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2290000000-599d1af71bfd459b40a6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-5930000000-23b94cb4660ec597be56 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000t-9220000000-9166dc3026bba25260a6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0bti-9100000000-0d35810c6949691c290c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052b-9200000000-edc1efb142375e1e1884 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]- 149.70949 predictedDeepCCS 1.0 (2019) [M+H]+ 152.10506 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.37404 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMethionine aminopeptidase
- Kind
- Protein
- Organism
- Staphylococcus aureus (strain Mu50 / ATCC 700699)
- Pharmacological action
- Unknown
- General Function
- Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, Ser, Thr, or Val). Requires deformylation of the N(alpha)-formylated initiator methionine before it can be hydrolyzed.
- Specific Function
- Aminopeptidase activity
- Gene Name
- map
- Uniprot ID
- P0A078
- Uniprot Name
- Methionine aminopeptidase
- Molecular Weight
- 27502.085 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 21:28 / Updated at June 12, 2020 16:52