Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 1-Hydroxyamine-2-Isobutylmalonic Acid
- DrugBank Accession Number
- DB02326
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-Hydroxyamine-2-Isobutylmalonic Acid (DB02326)
- Weight
- Average: 175.1824
Monoisotopic: 175.084457909 - Chemical Formula
- C7H13NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism ANeutrophil collagenase inhibitorHumans - 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
- 1,3-dicarbonyl compounds / Hydroxamic acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,3-dicarbonyl compound / Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxamic acid / Methyl-branched fatty acid / Monocarboxylic acid or derivatives / Organic nitrogen 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
- CINIOMOBGSHXRK-RXMQYKEDSA-N
- InChI
- InChI=1S/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1
- IUPAC Name
- (2R)-2-(hydroxycarbamoyl)-4-methylpentanoic acid
- SMILES
- CC(C)C[C@@H](C(O)=O)C(=O)NO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323374
- PubChem Substance
- 46505892
- ChemSpider
- 4883388
- ZINC
- ZINC000003870806
- PDBe Ligand
- HMI
Clinical Trials
- Clinical Trials
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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 22.8 mg/mL ALOGPS logP 0.13 ALOGPS logP 0.58 Chemaxon logS -0.89 ALOGPS pKa (Strongest Acidic) 3.99 Chemaxon pKa (Strongest Basic) -5.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.63 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 40.9 m3·mol-1 Chemaxon Polarizability 16.99 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 + 0.7806 Blood Brain Barrier + 0.9352 Caco-2 permeable - 0.6516 P-glycoprotein substrate Non-substrate 0.831 P-glycoprotein inhibitor I Non-inhibitor 0.9074 P-glycoprotein inhibitor II Non-inhibitor 0.92 Renal organic cation transporter Non-inhibitor 0.9774 CYP450 2C9 substrate Non-substrate 0.8273 CYP450 2D6 substrate Non-substrate 0.8289 CYP450 3A4 substrate Non-substrate 0.6004 CYP450 1A2 substrate Non-inhibitor 0.9113 CYP450 2C9 inhibitor Non-inhibitor 0.8884 CYP450 2D6 inhibitor Non-inhibitor 0.9142 CYP450 2C19 inhibitor Non-inhibitor 0.898 CYP450 3A4 inhibitor Non-inhibitor 0.9805 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.988 Ames test AMES toxic 0.5403 Carcinogenicity Non-carcinogens 0.6266 Biodegradation Not ready biodegradable 0.6678 Rat acute toxicity 2.1657 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9978 hERG inhibition (predictor II) Non-inhibitor 0.9677
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9400000000-42a560418fc3adfdae51 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6s-7900000000-4349f3897ceca31ed304 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-e165e0362d9d9a6abb5c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dj-5900000000-84116bbd6b84f842cd17 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0aos-9000000000-c1e6831eb145e367346b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-9100000000-ca3f509c81ae428ab072 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014l-9000000000-1524823faac1c8672a97 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]- 137.81363 predictedDeepCCS 1.0 (2019) [M+H]+ 140.17163 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.3054 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Can degrade fibrillar type I, II, and III collagens
- Specific Function
- Endopeptidase activity
- Gene Name
- MMP8
- Uniprot ID
- P22894
- Uniprot Name
- Neutrophil collagenase
- Molecular Weight
- 53411.72 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22