N-Methylleucine
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Identification
- Generic Name
- N-Methylleucine
- DrugBank Accession Number
- DB04487
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 145.1995
Monoisotopic: 145.110278729 - Chemical Formula
- C7H15NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AC-X-C motif chemokine 10 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 leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Leucine and derivatives
- Alternative Parents
- D-alpha-amino acids / Methyl-branched fatty acids / Carboxylic acid salts / Amino acids / Monocarboxylic acids and derivatives / Dialkylamines / Carboxylic acids / Organopnictogen compounds / Organic zwitterions / Organic salts show 3 more
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid salt / D-alpha-amino acid / Fatty acid show 15 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- RS2PMV5S1P
- CAS number
- 31321-74-1
- InChI Key
- XJODGRWDFZVTKW-ZCFIWIBFSA-N
- InChI
- InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m1/s1
- IUPAC Name
- (2R)-4-methyl-2-(methylamino)pentanoic acid
- SMILES
- CN[C@H](CC(C)C)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6951123
- PubChem Substance
- 46504834
- ChemSpider
- 5324040
- ZINC
- ZINC000000403026
- PDBe Ligand
- MLU
- PDB Entries
- 1aa5 / 1c0q / 1c0r / 1fvm / 1gac / 1ghg / 1go6 / 1hh3 / 1hha / 1hhc … show 35 more
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 35.0 mg/mL ALOGPS logP -1.4 ALOGPS logP -1.4 Chemaxon logS -0.62 ALOGPS pKa (Strongest Acidic) 2.42 Chemaxon pKa (Strongest Basic) 10.58 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.33 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 38.95 m3·mol-1 Chemaxon Polarizability 16.09 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9565 Blood Brain Barrier + 0.6625 Caco-2 permeable - 0.7277 P-glycoprotein substrate Non-substrate 0.6145 P-glycoprotein inhibitor I Non-inhibitor 0.9556 P-glycoprotein inhibitor II Non-inhibitor 0.97 Renal organic cation transporter Non-inhibitor 0.9496 CYP450 2C9 substrate Non-substrate 0.7897 CYP450 2D6 substrate Non-substrate 0.7451 CYP450 3A4 substrate Non-substrate 0.6588 CYP450 1A2 substrate Non-inhibitor 0.9191 CYP450 2C9 inhibitor Non-inhibitor 0.9388 CYP450 2D6 inhibitor Non-inhibitor 0.9041 CYP450 2C19 inhibitor Non-inhibitor 0.9412 CYP450 3A4 inhibitor Non-inhibitor 0.9735 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9888 Ames test Non AMES toxic 0.9399 Carcinogenicity Non-carcinogens 0.8043 Biodegradation Ready biodegradable 0.5345 Rat acute toxicity 1.8401 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9895 hERG inhibition (predictor II) Non-inhibitor 0.9747
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9200000000-58477afd2503dab4a3bc Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-9800000000-0f8f6c95bac8f1876dad Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-41db4daf8fc7dec9b878 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-9100000000-4df88130a3159b10dc1d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-015c-9000000000-69447a6ea80a3a9f5110 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-3900000000-169faf0daa939eb1553f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-9000000000-7f4b83156e0bc000ac12 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]- 136.0671533 predictedDarkChem Lite v0.1.0 [M-H]- 130.15074 predictedDeepCCS 1.0 (2019) [M+H]+ 136.2713533 predictedDarkChem Lite v0.1.0 [M+H]+ 133.97807 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.1323533 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.71217 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsC-X-C motif chemokine 10
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Pro-inflammatory cytokine that is involved in a wide variety of processes such as chemotaxis, differentiation, and activation of peripheral immune cells, regulation of cell growth, apoptosis and modulation of angiostatic effects (PubMed:11157474, PubMed:22652417, PubMed:7540647). Plays thereby an important role during viral infections by stimulating the activation and migration of immune cells to the infected sites (By similarity). Mechanistically, binding of CXCL10 to the CXCR3 receptor activates G protein-mediated signaling and results in downstream activation of phospholipase C-dependent pathway, an increase in intracellular calcium production and actin reorganization (PubMed:12750173, PubMed:19151743). In turn, recruitment of activated Th1 lymphocytes occurs at sites of inflammation (PubMed:12663757, PubMed:12750173). Activation of the CXCL10/CXCR3 axis also plays an important role in neurons in response to brain injury for activating microglia, the resident macrophage population of the central nervous system, and directing them to the lesion site. This recruitment is an essential element for neuronal reorganization (By similarity)
- Specific Function
- cAMP-dependent protein kinase regulator activity
- Gene Name
- CXCL10
- Uniprot ID
- P02778
- Uniprot Name
- C-X-C motif chemokine 10
- Molecular Weight
- 10880.915 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]
- 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