Identification
- Generic Name
- Imino-Tryptophan
- DrugBank Accession Number
- DB02988
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Imino-Tryptophan (DB02988)
- Weight
- Average: 202.2093
Monoisotopic: 202.074227574 - Chemical Formula
- C11H10N2O2
- Synonyms
- Not Available
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 UD-amino-acid oxidase 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LKYWXXAVLLVJAS-XFXZXTDPSA-N
- InChI
- InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-
- IUPAC Name
- 2-imino-3-(1H-indol-3-yl)propanoic acid
- SMILES
- [H]N=C(CC1=CNC2=CC=CC=C12)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1ddo
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 0.122 mg/mL ALOGPS logP 1.28 ALOGPS logP 1.54 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 4.5 Chemaxon pKa (Strongest Basic) 3.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 76.94 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 66.27 m3·mol-1 Chemaxon Polarizability 20.21 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 + 0.9756 Blood Brain Barrier + 0.9589 Caco-2 permeable - 0.6452 P-glycoprotein substrate Non-substrate 0.5287 P-glycoprotein inhibitor I Non-inhibitor 0.9921 P-glycoprotein inhibitor II Non-inhibitor 0.9343 Renal organic cation transporter Non-inhibitor 0.805 CYP450 2C9 substrate Non-substrate 0.7615 CYP450 2D6 substrate Non-substrate 0.776 CYP450 3A4 substrate Non-substrate 0.736 CYP450 1A2 substrate Non-inhibitor 0.7695 CYP450 2C9 inhibitor Non-inhibitor 0.8817 CYP450 2D6 inhibitor Non-inhibitor 0.8891 CYP450 2C19 inhibitor Non-inhibitor 0.908 CYP450 3A4 inhibitor Non-inhibitor 0.8653 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9374 Ames test Non AMES toxic 0.914 Carcinogenicity Non-carcinogens 0.9137 Biodegradation Not ready biodegradable 0.9012 Rat acute toxicity 1.7183 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9852 hERG inhibition (predictor II) Non-inhibitor 0.948
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
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Regulates the level of the neuromodulator D-serine in the brain. Has high activity towards D-DOPA and contributes to dopamine synthesis. Could act as a detoxifying agent which removes D-amino acids...
- Gene Name
- DAO
- Uniprot ID
- P14920
- Uniprot Name
- D-amino-acid oxidase
- Molecular Weight
- 39473.75 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