4-Iodo-D-phenylalanine
Identification
- Generic Name
- 4-Iodo-D-phenylalanine
- DrugBank Accession Number
- DB04713
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Iodo-D-phenylalanine (DB04713)
- Weight
- Average: 291.0857
Monoisotopic: 290.975621989 - Chemical Formula
- C9H10INO2
- Synonyms
- D-p-Iodophenylalanine
Pharmacology
- Indication
Not Available
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAminopeptidase S Not Available Streptomyces griseus - 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our 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 phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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
- Phenylalanine and derivatives
- Alternative Parents
- Phenylpropanoic acids / D-alpha-amino acids / Amphetamines and derivatives / Iodobenzenes / Aralkylamines / Aryl iodides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds show 5 more
- Substituents
- 3-phenylpropanoic-acid / Alpha-amino acid / Amine / Amino acid / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide / Benzenoid show 19 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 62561-75-5
- InChI Key
- PZNQZSRPDOEBMS-MRVPVSSYSA-N
- InChI
- InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
- IUPAC Name
- (2R)-2-amino-3-(4-iodophenyl)propanoic acid
- SMILES
- [H][C@@](N)(CC1=CC=C(I)C=C1)C(O)=O
References
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 0.274 mg/mL ALOGPS logP -1.2 ALOGPS logP -0.26 ChemAxon logS -3 ALOGPS pKa (Strongest Acidic) 1.27 ChemAxon pKa (Strongest Basic) 9.44 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 63.32 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 58.48 m3·mol-1 ChemAxon Polarizability 22.87 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 + 0.8826 Blood Brain Barrier + 0.7755 Caco-2 permeable + 0.754 P-glycoprotein substrate Non-substrate 0.7267 P-glycoprotein inhibitor I Non-inhibitor 0.9823 P-glycoprotein inhibitor II Non-inhibitor 0.9948 Renal organic cation transporter Non-inhibitor 0.9241 CYP450 2C9 substrate Non-substrate 0.8673 CYP450 2D6 substrate Non-substrate 0.8564 CYP450 3A4 substrate Non-substrate 0.7979 CYP450 1A2 substrate Non-inhibitor 0.7201 CYP450 2C9 inhibitor Non-inhibitor 0.9301 CYP450 2D6 inhibitor Non-inhibitor 0.9324 CYP450 2C19 inhibitor Non-inhibitor 0.9607 CYP450 3A4 inhibitor Non-inhibitor 0.9026 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.985 Ames test Non AMES toxic 0.9175 Carcinogenicity Non-carcinogens 0.8452 Biodegradation Not ready biodegradable 0.9325 Rat acute toxicity 2.4980 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.978 hERG inhibition (predictor II) Non-inhibitor 0.9543
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
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- Kind
- Protein
- Organism
- Streptomyces griseus
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- An exopeptidase specific for larger hydrophobic amino acids (especially leucine), no cleavage occurs if the next residue is proline (PubMed:8444149).
- Gene Name
- Not Available
- Uniprot ID
- P80561
- Uniprot Name
- Aminopeptidase S
- Molecular Weight
- 45939.31 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 on September 11, 2007 17:49 / Updated on June 12, 2020 16:52