[2-(1-Amino-2-Hydroxy-Propyl)-4-(4-Fluoro-1h-Indol-3-Ylmethyl)-5-Hydroxy-Imidazol-1-Yl]-Acetic Acid
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Identification
- Generic Name
- [2-(1-Amino-2-Hydroxy-Propyl)-4-(4-Fluoro-1h-Indol-3-Ylmethyl)-5-Hydroxy-Imidazol-1-Yl]-Acetic Acid
- DrugBank Accession Number
- DB01674
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 362.3556
Monoisotopic: 362.139033321 - Chemical Formula
- C17H19FN4O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- 3-alkylindoles / 1,2,4,5-tetrasubstituted imidazoles / Imidazolyl carboxylic acids and derivatives / Aralkylamines / Substituted pyrroles / Aryl fluorides / Benzenoids / N-substituted imidazoles / Heteroaromatic compounds / Secondary alcohols show 10 more
- Substituents
- 1,2,4,5-tetrasubstituted imidazole / 1,2-aminoalcohol / 3-alkylindole / Alcohol / Alpha-amino acid or derivatives / Amine / Amino acid / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AYMRQIHECFEMIQ-AYVTZFPOSA-N
- InChI
- InChI=1S/C17H19FN4O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-4,6,8,15,20,23,26H,5,7,19H2,1H3,(H,24,25)/t8-,15-/m0/s1
- IUPAC Name
- 2-{2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-[(4-fluoro-1H-indol-3-yl)methyl]-5-hydroxy-1H-imidazol-1-yl}acetic acid
- SMILES
- [H][C@@](C)(O)[C@]([H])(N)C1=NC(CC2=CNC3=CC=CC(F)=C23)=C(O)N1CC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753789
- PubChem Substance
- 46507810
- ChemSpider
- 16743786
- ZINC
- ZINC000103526973
- PDBe Ligand
- 4F3
- PDB Entries
- 1rm9
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 0.316 mg/mL ALOGPS logP -0.55 ALOGPS logP -1.6 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 3.81 Chemaxon pKa (Strongest Basic) 7.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 137.39 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 90.1 m3·mol-1 Chemaxon Polarizability 35.12 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9735 Blood Brain Barrier - 0.6516 Caco-2 permeable - 0.7299 P-glycoprotein substrate Substrate 0.6567 P-glycoprotein inhibitor I Non-inhibitor 0.9775 P-glycoprotein inhibitor II Non-inhibitor 0.9842 Renal organic cation transporter Non-inhibitor 0.8803 CYP450 2C9 substrate Non-substrate 0.8518 CYP450 2D6 substrate Non-substrate 0.7882 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.752 CYP450 2C9 inhibitor Non-inhibitor 0.8061 CYP450 2D6 inhibitor Non-inhibitor 0.8802 CYP450 2C19 inhibitor Non-inhibitor 0.7556 CYP450 3A4 inhibitor Non-inhibitor 0.9343 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6187 Ames test Non AMES toxic 0.7755 Carcinogenicity Non-carcinogens 0.8984 Biodegradation Not ready biodegradable 0.9926 Rat acute toxicity 2.5341 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9797 hERG inhibition (predictor II) Non-inhibitor 0.7595
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00yj-9088000000-2f5810dcf6a886d1af23 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-c0cb97ea14389f68be5e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014m-5059000000-5ad9ba4b87b3f86838da Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-9bbef2c10c4f0f3b77b9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ot-2096000000-f124935f56e8732e6455 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0190000000-4f5b0c27c02c60405bc5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fba-0980000000-574d944b316f90dcd8ac 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]- 184.94432 predictedDeepCCS 1.0 (2019) [M+H]+ 187.33989 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.25243 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51