Indole-3-Propanol Phosphate
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Identification
- Generic Name
- Indole-3-Propanol Phosphate
- DrugBank Accession Number
- DB03171
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 255.2069
Monoisotopic: 255.066044453 - Chemical Formula
- C11H14NO4P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTryptophan synthase alpha chain Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) UTryptophan synthase beta chain Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) UTryptophan synthase alpha chain Not Available Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039) - 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 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indoles
- Direct Parent
- 3-alkylindoles
- Alternative Parents
- Monoalkyl phosphates / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 3-alkylindole / Alkyl phosphate / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Monoalkyl phosphate / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- indoles, monoalkyl phosphate (CHEBI:28162)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- KO9J17S3FI
- CAS number
- Not Available
- InChI Key
- NKEZSFZOUIIZFL-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)
- IUPAC Name
- [3-(1H-indol-3-yl)propoxy]phosphonic acid
- SMILES
- OP(O)(=O)OCCCC1=CNC2=C1C=CC=C2
References
Clinical Trials
- Clinical Trials
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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 1.59 mg/mL ALOGPS logP 1.21 ALOGPS logP 1.91 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.8 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 82.55 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 64.19 m3·mol-1 Chemaxon Polarizability 24.68 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 + 0.7806 Blood Brain Barrier + 0.9793 Caco-2 permeable - 0.63 P-glycoprotein substrate Non-substrate 0.7114 P-glycoprotein inhibitor I Non-inhibitor 0.9617 P-glycoprotein inhibitor II Non-inhibitor 0.9788 Renal organic cation transporter Non-inhibitor 0.795 CYP450 2C9 substrate Non-substrate 0.7853 CYP450 2D6 substrate Non-substrate 0.7909 CYP450 3A4 substrate Non-substrate 0.6141 CYP450 1A2 substrate Non-inhibitor 0.6819 CYP450 2C9 inhibitor Non-inhibitor 0.7831 CYP450 2D6 inhibitor Non-inhibitor 0.8935 CYP450 2C19 inhibitor Non-inhibitor 0.7701 CYP450 3A4 inhibitor Non-inhibitor 0.9583 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7527 Ames test Non AMES toxic 0.6401 Carcinogenicity Non-carcinogens 0.9266 Biodegradation Not ready biodegradable 0.8225 Rat acute toxicity 2.2783 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8385 hERG inhibition (predictor II) Non-inhibitor 0.8646
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9610000000-1e31541558ceb4f7ad7a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0980000000-18b52c2285dc8a6ad2db Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ufr-6090000000-05bb48e3930b513fd827 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-9000000000-607fccefe40f8416e516 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-a5d30d1bc780ba22f60d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-990911d6f7cd73b6de57 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014l-0900000000-1147c2d0438580faccd9 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]- 162.5822844 predictedDarkChem Lite v0.1.0 [M-H]- 140.22813 predictedDeepCCS 1.0 (2019) [M+H]+ 142.56683 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.05275 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTryptophan synthase alpha chain
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- The alpha subunit is responsible for the aldol cleavage of indoleglycerol phosphate to indole and glyceraldehyde 3-phosphate.
- Specific Function
- tryptophan synthase activity
- Gene Name
- trpA
- Uniprot ID
- P00929
- Uniprot Name
- Tryptophan synthase alpha chain
- Molecular Weight
- 28670.485 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]
2. DetailsTryptophan synthase beta chain
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- The beta subunit is responsible for the synthesis of L-tryptophan from indole and L-serine.
- Specific Function
- identical protein binding
- Gene Name
- trpB
- Uniprot ID
- P0A2K1
- Uniprot Name
- Tryptophan synthase beta chain
- Molecular Weight
- 42867.63 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]
3. DetailsTryptophan synthase alpha chain
- Kind
- Protein
- Organism
- Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039)
- Pharmacological action
- Unknown
- General Function
- The alpha subunit is responsible for the aldol cleavage of indoleglycerol phosphate to indole and glyceraldehyde 3-phosphate.
- Specific Function
- tryptophan synthase activity
- Gene Name
- trpA
- Uniprot ID
- P16608
- Uniprot Name
- Tryptophan synthase alpha chain
- Molecular Weight
- 28936.25 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