Furoyl-Leucine
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Identification
- Generic Name
- Furoyl-Leucine
- DrugBank Accession Number
- DB02215
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 225.2411
Monoisotopic: 225.100107973 - Chemical Formula
- C11H15NO4
- 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 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
- N-acyl-alpha amino acids / Furoic acid and derivatives / 2-heteroaryl carboxamides / Heteroaromatic compounds / Secondary carboxylic acid amides / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- 2-heteroaryl carboxamide / Aromatic heteromonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid / Furan / Furoic acid or derivatives / Heteroaromatic compound / Hydrocarbon derivative / Leucine or derivatives show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- L-leucine derivative (CHEBI:42477)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LXBURZIESWDWIV-QMMMGPOBSA-N
- InChI
- InChI=1S/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1
- IUPAC Name
- (2S)-2-[(furan-2-yl)formamido]-4-methylpentanoic acid
- SMILES
- [H][C@@](CC(C)C)(NC(=O)C1=CC=CO1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 774282
- PubChem Substance
- 46505590
- ChemSpider
- 676848
- ZINC
- ZINC000000260476
- PDBe Ligand
- FLE
- PDB Entries
- 3dsl
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 0.32 mg/mL ALOGPS logP 1.5 ALOGPS logP 1.41 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 3.9 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 79.54 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 56.68 m3·mol-1 Chemaxon Polarizability 23.16 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 + 0.9094 Blood Brain Barrier + 0.7172 Caco-2 permeable - 0.7544 P-glycoprotein substrate Non-substrate 0.5531 P-glycoprotein inhibitor I Non-inhibitor 0.8767 P-glycoprotein inhibitor II Non-inhibitor 0.8061 Renal organic cation transporter Non-inhibitor 0.9656 CYP450 2C9 substrate Non-substrate 0.8017 CYP450 2D6 substrate Non-substrate 0.7991 CYP450 3A4 substrate Non-substrate 0.5474 CYP450 1A2 substrate Non-inhibitor 0.9277 CYP450 2C9 inhibitor Non-inhibitor 0.8592 CYP450 2D6 inhibitor Non-inhibitor 0.9485 CYP450 2C19 inhibitor Non-inhibitor 0.9077 CYP450 3A4 inhibitor Non-inhibitor 0.9854 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.955 Ames test Non AMES toxic 0.8666 Carcinogenicity Non-carcinogens 0.908 Biodegradation Ready biodegradable 0.8365 Rat acute toxicity 2.0619 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9976 hERG inhibition (predictor II) Non-inhibitor 0.9737
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9100000000-38252ba980152e195333 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01t9-5970000000-2dae275eadd538d5112b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2910000000-018f644e38cb02a4e758 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-9100000000-045b12f0980c245d6d08 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9800000000-ac555b5939fb862677e9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-9000000000-8588f8d6824e722a2430 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9100000000-a4a4fc92ea728f0e6e9e 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]- 157.91794 predictedDeepCCS 1.0 (2019) [M+H]+ 160.31349 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.27032 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