1-hydroperoxy-L-tryptophan
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Identification
- Generic Name
- 1-hydroperoxy-L-tryptophan
- DrugBank Accession Number
- DB08638
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 236.224
Monoisotopic: 236.079706882 - Chemical Formula
- C11H12N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCatalase-peroxidase Not Available Burkholderia pseudomallei (strain K96243) - 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 indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolyl carboxylic acids and derivatives
- Direct Parent
- Indolyl carboxylic acids and derivatives
- Alternative Parents
- L-alpha-amino acids / 3-alkylindoles / Aralkylamines / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds show 5 more
- Substituents
- 3-alkylindole / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid show 19 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
- STOHYHPMXPRWTJ-VIFPVBQESA-N
- InChI
- InChI=1S/C11H12N2O4/c12-9(11(14)15)5-7-6-13(17-16)10-4-2-1-3-8(7)10/h1-4,6,9,16H,5,12H2,(H,14,15)/t9-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(1-hydroperoxy-1H-indol-3-yl)propanoic acid
- SMILES
- N[C@@H](CC1=CN(OO)C2=CC=CC=C12)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 131704312
- PubChem Substance
- 99445109
- ChemSpider
- 59051656
- ZINC
- ZINC000098209458
- PDBe Ligand
- TOX
- PDB Entries
- 3ut2 / 5kq0 / 5kq2 / 5kq3 / 5kq6 / 5kqh / 5kqi / 5kqk / 5kqn / 5kqq … show 26 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 2.25 mg/mL ALOGPS logP -1.3 ALOGPS logP -1.6 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 2.03 Chemaxon pKa (Strongest Basic) 9.35 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 97.71 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 60.73 m3·mol-1 Chemaxon Polarizability 22.81 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9641 Caco-2 permeable - 0.6049 P-glycoprotein substrate Non-substrate 0.6589 P-glycoprotein inhibitor I Non-inhibitor 0.9839 P-glycoprotein inhibitor II Non-inhibitor 0.9895 Renal organic cation transporter Non-inhibitor 0.8917 CYP450 2C9 substrate Non-substrate 0.8378 CYP450 2D6 substrate Non-substrate 0.7805 CYP450 3A4 substrate Non-substrate 0.6363 CYP450 1A2 substrate Non-inhibitor 0.5813 CYP450 2C9 inhibitor Non-inhibitor 0.8166 CYP450 2D6 inhibitor Non-inhibitor 0.8455 CYP450 2C19 inhibitor Non-inhibitor 0.7623 CYP450 3A4 inhibitor Non-inhibitor 0.8741 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8636 Ames test AMES toxic 0.5132 Carcinogenicity Non-carcinogens 0.8719 Biodegradation Not ready biodegradable 0.8128 Rat acute toxicity 2.3655 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.938 hERG inhibition (predictor II) Non-inhibitor 0.7089
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-005c-3920000000-b629228e7bd4bfd9df65 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-0190000000-7934738ab34497627fc0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-9830000000-7e45f3035374f4631f96 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05g3-1940000000-b3c40fb0fa00558ff481 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-7910000000-d2d31f6a2c5904385cda Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a5c-1900000000-3c0856cea7d24308b2e8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-ebd52043ee033558c8c3 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]- 149.11131 predictedDeepCCS 1.0 (2019) [M+H]+ 151.50688 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.41942 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCatalase-peroxidase
- Kind
- Protein
- Organism
- Burkholderia pseudomallei (strain K96243)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Bifunctional enzyme with both catalase and broad-spectrum peroxidase activity. Displays also NADH oxidase, isoniazid hydrazine lyase and isonicotinoyl-NAD synthase activity.
- Gene Name
- katG
- Uniprot ID
- Q939D2
- Uniprot Name
- Catalase-peroxidase
- Molecular Weight
- 79445.485 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 September 15, 2010 21:33 / Updated at June 12, 2020 16:52