Identification
- Generic Name
- 4-Iodo-L-phenylalanine
- DrugBank Accession Number
- DB03660
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Iodo-L-phenylalanine (DB03660)
- Weight
- Average: 291.0857
Monoisotopic: 290.975621989 - Chemical Formula
- C9H10INO2
- Synonyms
- 4-iodophenylalanine
- p-Iodo-L-phenylalanine
- p-iodophenylalanine
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDipeptidyl peptidase 4 Not Available Humans UAminopeptidase S Not Available Streptomyces griseus ULysozyme Not Available Enterobacteria phage T4 UPseudomonalisin Not Available Pseudomonas sp. (strain 101) - 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 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 / L-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
- J882Z73MPL
- CAS number
- 24250-85-9
- InChI Key
- PZNQZSRPDOEBMS-QMMMGPOBSA-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-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(4-iodophenyl)propanoic acid
- SMILES
- [H][C@](N)(CC1=CC=C(I)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1czi / 1ga1 / 1ga4 / 1nlu / 1orw / 1t6h / 1tf9 / 3r3k / 3r4h / 3ra3 … show 44 more
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 splash10-014m-4290000000-09c1ee63e87838e8691e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-002b-0090000000-fa25e4efdcba35e88cbe Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0079-2090000000-6293711a6f5e5d7026e9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0390000000-fce4fca181a1ad345b9a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00b9-5960000000-4d7f84325806abf6f792 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1960000000-ed10aeaa58733373c8ee Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-dc4c844703f4e8b92476 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]- 151.64206 predictedDeepCCS 1.0 (2019) [M+H]+ 154.00008 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.98431 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Virus receptor activity
- Specific Function
- Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by bindi...
- Gene Name
- DPP4
- Uniprot ID
- P27487
- Uniprot Name
- Dipeptidyl peptidase 4
- Molecular Weight
- 88277.935 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
- 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]
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Lysozyme activity
- Specific Function
- Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 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
- Pseudomonas sp. (strain 101)
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- pcp
- Uniprot ID
- P42790
- Uniprot Name
- Pseudomonalisin
- Molecular Weight
- 61072.27 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52