Kelatorphan
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Identification
- Generic Name
- Kelatorphan
- DrugBank Accession Number
- DB08040
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 294.3031
Monoisotopic: 294.121571696 - Chemical Formula
- C14H18N2O5
- Synonyms
- (3-(N-Hydroxy)carboxamido-2-benzylpropanoyl)alanine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULeukotriene A-4 hydrolase 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-L-alpha-amino acids
- Alternative Parents
- Alanine and derivatives / N-acyl amines / Benzene and substituted derivatives / Secondary carboxylic acid amides / Hydroxamic acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- Alanine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acyl / Fatty amide / Hydrocarbon derivative / Hydroxamic acid show 11 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 46BBW2U5D6
- CAS number
- 92175-57-0
- InChI Key
- OJCFZTVYDSKXNM-GXSJLCMTSA-N
- InChI
- InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1
- IUPAC Name
- (2S)-2-[(2R)-2-benzyl-3-(hydroxycarbamoyl)propanamido]propanoic acid
- SMILES
- C[C@H](NC(=O)[C@@H](CC(=O)NO)CC1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 123982
- PubChem Substance
- 99444511
- ChemSpider
- 110501
- BindingDB
- 92500
- ChEMBL
- CHEMBL85320
- ZINC
- ZINC000006020153
- PDBe Ligand
- KEL
- Wikipedia
- Kelatorphan
- PDB Entries
- 3b7u
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 0.433 mg/mL ALOGPS logP 0.3 ALOGPS logP 0.38 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 3.8 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 115.73 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 73.69 m3·mol-1 Chemaxon Polarizability 29.25 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 + 0.7634 Blood Brain Barrier + 0.8595 Caco-2 permeable - 0.7912 P-glycoprotein substrate Non-substrate 0.6183 P-glycoprotein inhibitor I Non-inhibitor 0.9513 P-glycoprotein inhibitor II Non-inhibitor 0.9967 Renal organic cation transporter Non-inhibitor 0.9669 CYP450 2C9 substrate Non-substrate 0.7792 CYP450 2D6 substrate Non-substrate 0.8435 CYP450 3A4 substrate Non-substrate 0.6277 CYP450 1A2 substrate Non-inhibitor 0.9341 CYP450 2C9 inhibitor Non-inhibitor 0.9562 CYP450 2D6 inhibitor Non-inhibitor 0.9276 CYP450 2C19 inhibitor Non-inhibitor 0.9357 CYP450 3A4 inhibitor Non-inhibitor 0.9381 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9864 Ames test AMES toxic 0.6996 Carcinogenicity Non-carcinogens 0.8143 Biodegradation Not ready biodegradable 0.7538 Rat acute toxicity 1.9556 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9947 hERG inhibition (predictor II) Non-inhibitor 0.9667
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-056u-7490000000-880374bd8f61a59af4b6 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-2690000000-3dd5e3ad627487fc5e71 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-8090000000-5c954b407ccdbbb59341 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-066r-0900000000-30e9e4212ce974bf41e5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00bi-5920000000-a992c6b8e2e3ba106160 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1900000000-4f7fcec600c568559d55 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05fu-3900000000-4bd8352eb95b25e1dffe 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]- 172.5384177 predictedDarkChem Lite v0.1.0 [M-H]- 160.25168 predictedDeepCCS 1.0 (2019) [M+H]+ 175.1960177 predictedDarkChem Lite v0.1.0 [M+H]+ 162.60966 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.6445177 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.25801 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLeukotriene A-4 hydrolase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
- Gene Name
- LTA4H
- Uniprot ID
- P09960
- Uniprot Name
- Leukotriene A-4 hydrolase
- Molecular Weight
- 69284.64 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 September 15, 2010 21:27 / Updated at June 12, 2020 16:52