Identification
- Generic Name
- Epicaptopril
- DrugBank Accession Number
- DB02032
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Epicaptopril (DB02032)
- Weight
- Average: 217.285
Monoisotopic: 217.077264041 - Chemical Formula
- C9H15NO3S
- Synonyms
- (2S)-1-((2R)-2-Methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
- 2-D-Methyl-3-mercaptopropanoyl-L-proline
- External IDs
- SQ 14534
- SQ-14534
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMetallo-beta-lactamase L1 Not Available Pseudomonas maltophilia UBeta-lactamase Not Available Aeromonas hydrophila UOrganic hydroperoxide resistance protein, putative Not Available Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) UAngiotensin-converting enzyme Not Available Humans UFEZ-1 protein Not Available Fluoribacter gormanii UCarbapenem-hydrolyzing beta-lactamase BlaB-1 Not Available Chryseobacterium meningosepticum - 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.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.
Drug Interaction Integrate drug-drug
interactions in your softwareAcebutolol Epicaptopril may decrease the antihypertensive activities of Acebutolol. Aceclofenac The risk or severity of hypertension can be increased when Epicaptopril is combined with Aceclofenac. Acemetacin The risk or severity of hypertension can be increased when Epicaptopril is combined with Acemetacin. Acetylsalicylic acid The risk or severity of hypertension can be increased when Acetylsalicylic acid is combined with Epicaptopril. Alclofenac The risk or severity of hypertension can be increased when Epicaptopril is combined with Alclofenac. Alfentanil The risk or severity of hypertension can be increased when Alfentanil is combined with Epicaptopril. Aliskiren Epicaptopril may decrease the antihypertensive activities of Aliskiren. Almotriptan The risk or severity of hypertension can be increased when Almotriptan is combined with Epicaptopril. Ambrisentan Epicaptopril may decrease the antihypertensive activities of Ambrisentan. Aminophenazone The risk or severity of hypertension can be increased when Aminophenazone is combined with Epicaptopril. 
Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.Learn more - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline 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
- Proline and derivatives
- Alternative Parents
- N-acyl-L-alpha-amino acids / Pyrrolidine carboxylic acids / N-acylpyrrolidines / Tertiary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Alkylthiols / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- Aliphatic heteromonocyclic compound / Alkylthiol / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / N-acyl-alpha amino acid or derivatives / N-acyl-alpha-amino acid show 15 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- pyrrolidinemonocarboxylic acid, N-acylpyrrolidine, D-proline derivative (CHEBI:43885)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- PPW0ENH1HA
- CAS number
- 63250-36-2
- InChI Key
- FAKRSMQSSFJEIM-BQBZGAKWSA-N
- InChI
- InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m0/s1
- IUPAC Name
- (2S)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
- SMILES
- C[C@@H](CS)C(=O)N1CCC[C@H]1C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 688267
- PubChem Substance
- 46505775
- ChemSpider
- 599746
- BindingDB
- 50140754
- ChEMBL
- CHEMBL269634
- ZINC
- ZINC000000057000
- PDBe Ligand
- MCO
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 4.52 mg/mL ALOGPS logP 1.02 ALOGPS logP 0.73 ChemAxon logS -1.7 ALOGPS pKa (Strongest Acidic) 4.02 ChemAxon pKa (Strongest Basic) -1.3 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 57.61 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 54.63 m3·mol-1 ChemAxon Polarizability 21.96 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 + 0.97 Blood Brain Barrier + 0.6467 Caco-2 permeable + 0.8867 P-glycoprotein substrate Non-substrate 0.6276 P-glycoprotein inhibitor I Non-inhibitor 0.8448 P-glycoprotein inhibitor II Non-inhibitor 0.7415 Renal organic cation transporter Non-inhibitor 0.8073 CYP450 2C9 substrate Non-substrate 0.7898 CYP450 2D6 substrate Substrate 0.8918 CYP450 3A4 substrate Non-substrate 0.6293 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Non-inhibitor 0.9102 CYP450 2D6 inhibitor Non-inhibitor 0.9537 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Non-inhibitor 0.9049 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8975 Ames test Non AMES toxic 0.8164 Carcinogenicity Non-carcinogens 0.9434 Biodegradation Not ready biodegradable 0.6577 Rat acute toxicity 1.7403 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9604 hERG inhibition (predictor II) Non-inhibitor 0.9118
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Pseudomonas maltophilia
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Has a high activity against imipenem.
- Gene Name
- Not Available
- Uniprot ID
- P52700
- Uniprot Name
- Metallo-beta-lactamase L1
- Molecular Weight
- 30800.635 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]
- Kind
- Protein
- Organism
- Aeromonas hydrophila
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Can hydrolyze carbapenem compounds.
- Gene Name
- cphA
- Uniprot ID
- P26918
- Uniprot Name
- Beta-lactamase
- Molecular Weight
- 28016.185 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]
- Kind
- Protein
- Organism
- Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q9KKU4
- Uniprot Name
- Organic hydroperoxide resistance protein, putative
- Molecular Weight
- 15056.95 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Converts angiotensin I to angiotensin II by release of the terminal His-Leu, this results in an increase of the vasoconstrictor activity of angiotensin. Also able to inactivate bradykinin, a potent...
- Gene Name
- ACE
- Uniprot ID
- P12821
- Uniprot Name
- Angiotensin-converting enzyme
- Molecular Weight
- 149713.675 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]
- Kind
- Protein
- Organism
- Fluoribacter gormanii
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Not Available
- Gene Name
- blaFEZ-1
- Uniprot ID
- Q9K578
- Uniprot Name
- FEZ-1 protein
- Molecular Weight
- 31464.995 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]
- Kind
- Protein
- Organism
- Chryseobacterium meningosepticum
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Hydrolyzes penicillins, cephalosporins (including cefoxitin), carbapenems and 6-beta-iodopenicillanate.
- Gene Name
- blaB1
- Uniprot ID
- O08498
- Uniprot Name
- Carbapenem-hydrolyzing beta-lactamase BlaB-1
- Molecular Weight
- 28143.82 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