Identification
- Generic Name
- FR221647
- DrugBank Accession Number
- DB02096
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for FR221647 (DB02096)
- Weight
- Average: 259.3037
Monoisotopic: 259.132076803 - Chemical Formula
- C14H17N3O2
- Synonyms
- 1-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-1H-imidazole-4-carboxamide
- External IDs
- FR-221647
- FR221647
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 UAdenosine deaminase 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.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 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide group.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Carboxylic acid derivatives
- Direct Parent
- 2-heteroaryl carboxamides
- Alternative Parents
- Carbonylimidazoles / N-substituted imidazoles / Benzene and substituted derivatives / Vinylogous amides / Heteroaromatic compounds / Primary carboxylic acid amides / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds show 2 more
- Substituents
- 2-heteroaryl carboxamide / Alcohol / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Imidazole-4-carbonyl group show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4Z97161Z8Y
- CAS number
- 256461-28-6
- InChI Key
- ZUYUIKKHHBEVHL-GFCCVEGCSA-N
- InChI
- InChI=1S/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)/t12-/m1/s1
- IUPAC Name
- 1-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-1H-imidazole-4-carboxamide
- SMILES
- [H][C@](CO)(CCC1=CC=CC=C1)N1C=NC(=C1)C(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447340
- PubChem Substance
- 46507568
- ChemSpider
- 394470
- ChEMBL
- CHEMBL329433
- PDBe Ligand
- FR2
- PDB Entries
- 1ndw
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 0.644 mg/mL ALOGPS logP 0.86 ALOGPS logP 1.14 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 13.82 Chemaxon pKa (Strongest Basic) 3.24 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 81.14 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 72.55 m3·mol-1 Chemaxon Polarizability 27.66 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
Property Value Probability Human Intestinal Absorption + 0.9819 Blood Brain Barrier + 0.7375 Caco-2 permeable - 0.7253 P-glycoprotein substrate Non-substrate 0.6846 P-glycoprotein inhibitor I Non-inhibitor 0.9731 P-glycoprotein inhibitor II Non-inhibitor 0.8734 Renal organic cation transporter Non-inhibitor 0.7061 CYP450 2C9 substrate Non-substrate 0.8028 CYP450 2D6 substrate Non-substrate 0.8061 CYP450 3A4 substrate Non-substrate 0.7508 CYP450 1A2 substrate Non-inhibitor 0.8898 CYP450 2C9 inhibitor Non-inhibitor 0.8766 CYP450 2D6 inhibitor Non-inhibitor 0.8449 CYP450 2C19 inhibitor Non-inhibitor 0.8435 CYP450 3A4 inhibitor Non-inhibitor 0.8865 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8806 Ames test Non AMES toxic 0.5778 Carcinogenicity Non-carcinogens 0.9323 Biodegradation Not ready biodegradable 0.5342 Rat acute toxicity 1.8973 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9783 hERG inhibition (predictor II) Non-inhibitor 0.7896
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
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the hydrolytic deamination of adenosine and 2-deoxyadenosine. Plays an important role in purine metabolism and in adenosine homeostasis. Modulates signaling by extracellular adenosine, an...
- Gene Name
- ADA
- Uniprot ID
- P00813
- Uniprot Name
- Adenosine deaminase
- Molecular Weight
- 40764.13 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