2-(Thiomethylene)-4-Methylpentanoic Acid
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Identification
- Generic Name
- 2-(Thiomethylene)-4-Methylpentanoic Acid
- DrugBank Accession Number
- DB02996
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 162.25
Monoisotopic: 162.071450382 - Chemical Formula
- C7H14O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDisintegrin and metalloproteinase domain-containing protein 28 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 methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Methyl-branched fatty acids
- Alternative Parents
- Monocarboxylic acids and derivatives / Carboxylic acids / Alkylthiols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alkylthiol / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Methyl-branched fatty acid / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GCTDRFXPPSVRRP-ZCFIWIBFSA-N
- InChI
- InChI=1S/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1
- IUPAC Name
- (2S)-4-methyl-2-(sulfanylmethyl)pentanoic acid
- SMILES
- [H][C@](CS)(CC(C)C)C(O)=O
References
- General References
- Not Available
- External Links
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 1.8 mg/mL ALOGPS logP 2.1 ALOGPS logP 2.17 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 4.91 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 43.4 m3·mol-1 Chemaxon Polarizability 17.75 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9889 Blood Brain Barrier + 0.945 Caco-2 permeable + 0.5079 P-glycoprotein substrate Non-substrate 0.7836 P-glycoprotein inhibitor I Non-inhibitor 0.9648 P-glycoprotein inhibitor II Non-inhibitor 0.9327 Renal organic cation transporter Non-inhibitor 0.9475 CYP450 2C9 substrate Non-substrate 0.8145 CYP450 2D6 substrate Non-substrate 0.8836 CYP450 3A4 substrate Non-substrate 0.704 CYP450 1A2 substrate Non-inhibitor 0.8713 CYP450 2C9 inhibitor Non-inhibitor 0.8812 CYP450 2D6 inhibitor Non-inhibitor 0.9513 CYP450 2C19 inhibitor Non-inhibitor 0.9475 CYP450 3A4 inhibitor Non-inhibitor 0.9604 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9653 Ames test Non AMES toxic 0.9373 Carcinogenicity Carcinogens 0.5155 Biodegradation Ready biodegradable 0.6636 Rat acute toxicity 2.2797 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9902 hERG inhibition (predictor II) Non-inhibitor 0.931
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9400000000-285ecb5571e635e0fbf3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-040u-8900000000-83a66ec9819e11f5bb7b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1900000000-da4b97a7fa1e17b39392 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0536-9100000000-5d86d6ade7eeaf17d078 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9400000000-cf6ed567a473f6c12f7d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-b86c7eae2368b445c240 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-4de77cc064c3017d229d 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]- 134.41623 predictedDeepCCS 1.0 (2019) [M+H]+ 137.79823 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.25613 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- May play a role in the adhesive and proteolytic events that occur during lymphocyte emigration or may function in ectodomain shedding of lymphocyte surface target proteins, such as FASL and CD40L. ...
- Gene Name
- ADAM28
- Uniprot ID
- Q9UKQ2
- Uniprot Name
- Disintegrin and metalloproteinase domain-containing protein 28
- Molecular Weight
- 87147.04 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 June 12, 2020 16:52