Ilepatril
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Ilepatril
- DrugBank Accession Number
- DB06604
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 432.533
Monoisotopic: 432.171892706 - Chemical Formula
- C22H28N2O5S
- Synonyms
- Ilepatril
- External IDs
- AVE-7688
Pharmacology
- Indication
Investigated for use/treatment in hypertension.
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Benzazepines / Piperidinecarboxylic acids / Azepines / Benzenoids / N-acyl amines / Tertiary carboxylic acid amides / Thioesters / Lactams / Carbothioic S-esters show 10 more
- Substituents
- Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteropolycyclic compound / Azacycle / Azepine / Benzazepine / Benzenoid / Carbonyl group / Carbothioic s-ester / Carboxamide group show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5N1YAP5FCM
- CAS number
- 473289-62-2
- InChI Key
- FXKFFTMLFPWYFH-RDGPPVDQSA-N
- InChI
- InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1
- IUPAC Name
- (2R,6S,9S)-9-[(2S)-2-(acetylsulfanyl)-3-methylbutanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),12,14-triene-6-carboxylic acid
- SMILES
- [H][C@]12CCC[C@H](N1C(=O)[C@H](CC1=C2C=CC=C1)NC(=O)[C@@H](SC(C)=O)C(C)C)C(O)=O
References
- General References
- Not Available
- External Links
- ChemSpider
- 7999878
- ChEMBL
- CHEMBL3187812
- ZINC
- ZINC000003928701
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2, 3 Completed Treatment Hypertension 1
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 0.0589 mg/mL ALOGPS logP 2.11 ALOGPS logP 2.41 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 3.6 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 103.78 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 113.16 m3·mol-1 Chemaxon Polarizability 44.9 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes 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 splash10-001l-3001900000-02aec06460ce934bbb6c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-9205000000-6df48e432b159ce1d8b0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-066u-8685900000-0208a4bbb042f578bfef Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-008c-9221100000-0f7567c31259eeae4783 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0553-9242100000-ecae80189f06e6926fba Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-7092200000-8b40bc743a05182bed89 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]- 200.1315018 predictedDarkChem Lite v0.1.0 [M-H]- 205.9894438 predictedDarkChem Lite v0.1.0 [M-H]- 201.51534 predictedDeepCCS 1.0 (2019) [M+H]+ 211.6023438 predictedDarkChem Lite v0.1.0 [M+H]+ 205.7716438 predictedDarkChem Lite v0.1.0 [M+H]+ 203.9109 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.3958093 predictedDarkChem Lite v0.1.0 [M+Na]+ 209.82344 predictedDeepCCS 1.0 (2019)
Drug created at March 19, 2008 16:40 / Updated at February 21, 2021 18:52