(2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid
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Identification
- Generic Name
- (2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid
- DrugBank Accession Number
- DB02625
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 189.209
Monoisotopic: 189.100107973 - Chemical Formula
- C8H15NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFormylmethionine deformylase, putative Not Available Plasmodium falciparum (isolate 3D7) - 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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Medium-chain fatty acids
- Alternative Parents
- Branched fatty acids / Amino fatty acids / Hydroxamic acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Amino fatty acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxamic acid / Medium-chain fatty acid / Monocarboxylic acid or derivatives
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NOSUUIPGNMAALM-SSDOTTSWSA-N
- InChI
- InChI=1S/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m1/s1
- IUPAC Name
- (2R)-2-[(N-hydroxyformamido)methyl]hexanoic acid
- SMILES
- [H][C@@](CCCC)(CN(O)C=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287843
- PubChem Substance
- 46504579
- ChemSpider
- 4450133
- ZINC
- ZINC000012502376
- PDBe Ligand
- BRR
- PDB Entries
- 1rl4
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 16.4 mg/mL ALOGPS logP 0.38 ALOGPS logP 0.73 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 4.4 Chemaxon pKa (Strongest Basic) -5.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 77.84 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 45.8 m3·mol-1 Chemaxon Polarizability 19.28 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 + 0.8279 Blood Brain Barrier + 0.851 Caco-2 permeable - 0.6405 P-glycoprotein substrate Non-substrate 0.6451 P-glycoprotein inhibitor I Non-inhibitor 0.8949 P-glycoprotein inhibitor II Non-inhibitor 0.9549 Renal organic cation transporter Non-inhibitor 0.9536 CYP450 2C9 substrate Non-substrate 0.8111 CYP450 2D6 substrate Non-substrate 0.8149 CYP450 3A4 substrate Non-substrate 0.609 CYP450 1A2 substrate Non-inhibitor 0.8125 CYP450 2C9 inhibitor Non-inhibitor 0.8271 CYP450 2D6 inhibitor Non-inhibitor 0.9115 CYP450 2C19 inhibitor Non-inhibitor 0.8272 CYP450 3A4 inhibitor Non-inhibitor 0.8647 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9685 Ames test Non AMES toxic 0.6164 Carcinogenicity Non-carcinogens 0.6491 Biodegradation Not ready biodegradable 0.7023 Rat acute toxicity 2.0101 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9723 hERG inhibition (predictor II) Non-inhibitor 0.849
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00fu-9300000000-d75f26fc15cb9f6db321 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9400000000-17ccc6ec0239528273a8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-0a7a629681cf78e22d45 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9300000000-deac33d8badf03311598 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-2565b8c6fc60b3313c15 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-68d063ed0adeea0d6119 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05mo-9000000000-62cc07601e0e78b4a27d 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]- 135.11177 predictedDeepCCS 1.0 (2019) [M+H]+ 137.43184 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.12283 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFormylmethionine deformylase, putative
- Kind
- Protein
- Organism
- Plasmodium falciparum (isolate 3D7)
- Pharmacological action
- Unknown
- General Function
- Peptide deformylase activity
- Specific Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins.
- Gene Name
- Not Available
- Uniprot ID
- Q8I372
- Uniprot Name
- Peptide deformylase
- Molecular Weight
- 28393.87 Da
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44