Candoxatrilat
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Identification
- Generic Name
- Candoxatrilat
- DrugBank Accession Number
- DB11623
- Background
A dicarboxylic acid monoamide obtained by formal condensation between the amino group of cis-4-aminocyclohexanecarboxylic acid and the cyclopentanecarboxylic acid group of 1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarboxylic acid. A potent inhibitor of neutral endopeptidase (NEP, neprilysin, EC 3.4.24.11), it is used as its 2,3-dihydro-1H-inden-5-yl ester prodrug in the treatment of chronic heart failure.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 399.484
Monoisotopic: 399.225702407 - Chemical Formula
- C20H33NO7
- Synonyms
- Candoxatrilat
- Candoxatrilate
- External IDs
- UK-73,967
- UK-73967
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ANeprilysin 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Dicarboxylic acids and derivatives
- Direct Parent
- Dicarboxylic acids and derivatives
- Alternative Parents
- Fatty amides / Secondary carboxylic acid amides / Dialkyl ethers / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic homomonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid / Dialkyl ether / Dicarboxylic acid or derivatives / Ether / Fatty acyl / Fatty amide / Hydrocarbon derivative
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- dicarboxylic acid monoamide, dicarboxylic acid (CHEBI:3354)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7WU8BZ90TH
- CAS number
- 123122-54-3
- InChI Key
- ACZWIDANLCXHBM-HRCADAONSA-N
- InChI
- InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,15-,16+/m0/s1
- IUPAC Name
- (1s,4s)-4-{1-[(2S)-2-carboxy-2-[(2-methoxyethoxy)methyl]ethyl]cyclopentaneamido}cyclohexane-1-carboxylic acid
- SMILES
- COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- KEGG Drug
- D03349
- KEGG Compound
- C11721
- PubChem Compound
- 443380
- PubChem Substance
- 347828015
- ChemSpider
- 16736848
- BindingDB
- 50281657
- ChEBI
- 3354
- ChEMBL
- CHEMBL434492
- Wikipedia
- Candoxatril
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 0.766 mg/mL ALOGPS logP 1.47 ALOGPS logP 1.87 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 4.08 Chemaxon pKa (Strongest Basic) 0.48 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 122.16 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 100.73 m3·mol-1 Chemaxon Polarizability 42.2 Å3 Chemaxon Number of Rings 2 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0129200000-2ae39273dd674e86b7a5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1795000000-5428f938988a3f13bd7e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6t-9234100000-348aa5c3f43b729dc024 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-9782000000-85576bc4376b30f9a0df Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-8957000000-e8cfec4d36f0e78cc771 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0k9t-9810200000-8e38db87fbea10610c30 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]- 193.29164 predictedDeepCCS 1.0 (2019) [M+H]+ 195.64964 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.36482 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNeprilysin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Zinc ion binding
- Specific Function
- Thermolysin-like specificity, but is almost confined on acting on polypeptides of up to 30 amino acids (PubMed:15283675, PubMed:8168535). Biologically important in the destruction of opioid peptide...
- Gene Name
- MME
- Uniprot ID
- P08473
- Uniprot Name
- Neprilysin
- Molecular Weight
- 85513.225 Da
References
- Alabaster CT, Machin I, Samuels GM, Sutton MR: The effects of UK-79,300, an orally-absorbed atriopeptidase inhibitor, in a conscious dog model of cardiac insufficiency. Br J Pharmacol. 1989 Dec;98 Suppl:823P. [Article]
- Sansoe G, Aragno M, Mastrocola R, Restivo F, Mengozzi G, Smedile A, Rosina F, Danni O, Parola M, Rizzetto M: Neutral endopeptidase (EC 3.4.24.11) in cirrhotic liver: a new target to treat portal hypertension? J Hepatol. 2005 Nov;43(5):791-8. Epub 2005 Jun 20. [Article]
Drug created at October 14, 2016 17:02 / Updated at February 21, 2021 18:53