1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE
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Identification
- Generic Name
- 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE
- DrugBank Accession Number
- DB07116
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 327.2696
Monoisotopic: 327.087173825 - Chemical Formula
- C14H18NO6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUracil-DNA glycosylase 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. 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 n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- N-alkylindoles
- Direct Parent
- N-alkylindoles
- Alternative Parents
- Indoles / Monoalkyl phosphates / Substituted pyrroles / Benzenoids / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- Alcohol / Alkyl phosphate / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Indole / Monoalkyl phosphate / N-alkylindole show 13 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
- UXXYPWCUINVUHL-BFHYXJOUSA-N
- InChI
- InChI=1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1
- IUPAC Name
- {[(2R,3S,5R)-3-hydroxy-5-(4-methyl-1H-indol-1-yl)oxolan-2-yl]methoxy}phosphonic acid
- SMILES
- [H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=CC2=C(C)C=CC=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937051
- PubChem Substance
- 99443587
- ChemSpider
- 25057511
- ZINC
- ZINC000053683824
- PDBe Ligand
- 4MF
- PDB Entries
- 2oxm / 2oyt
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 1.15 mg/mL ALOGPS logP 0.69 ALOGPS logP 1.8 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 1.23 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 101.15 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 78.14 m3·mol-1 Chemaxon Polarizability 31.44 Å3 Chemaxon Number of Rings 3 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 + 0.9444 Blood Brain Barrier + 0.9281 Caco-2 permeable - 0.6501 P-glycoprotein substrate Non-substrate 0.7265 P-glycoprotein inhibitor I Non-inhibitor 0.7913 P-glycoprotein inhibitor II Non-inhibitor 0.9468 Renal organic cation transporter Non-inhibitor 0.9028 CYP450 2C9 substrate Non-substrate 0.7617 CYP450 2D6 substrate Non-substrate 0.7987 CYP450 3A4 substrate Substrate 0.6055 CYP450 1A2 substrate Non-inhibitor 0.8128 CYP450 2C9 inhibitor Non-inhibitor 0.8317 CYP450 2D6 inhibitor Non-inhibitor 0.8971 CYP450 2C19 inhibitor Non-inhibitor 0.7824 CYP450 3A4 inhibitor Non-inhibitor 0.9414 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8103 Ames test Non AMES toxic 0.6206 Carcinogenicity Non-carcinogens 0.8354 Biodegradation Not ready biodegradable 0.9358 Rat acute toxicity 2.4263 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9354 hERG inhibition (predictor II) Non-inhibitor 0.7603
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9400000000-69aca4b7257a7cc02f0a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0059-1069000000-d5ec929e750fd135a426 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-3009000000-9b21db5c9d5fe81c6c30 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-4bf2b9a14f4e1c8fc62a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-5940000000-94bd8c0491c67f6921e8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9100000000-229523cc5866d26724d5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001a-2900000000-141f7d9833a0758baa96 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]- 161.53995 predictedDeepCCS 1.0 (2019) [M+H]+ 163.9355 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.21056 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsUracil-DNA glycosylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Uracil dna n-glycosylase activity
- Specific Function
- Excises uracil residues from the DNA which can arise as a result of misincorporation of dUMP residues by DNA polymerase or due to deamination of cytosine.
- Gene Name
- UNG
- Uniprot ID
- P13051
- Uniprot Name
- Uracil-DNA glycosylase
- Molecular Weight
- 34645.27 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 21:19 / Updated at June 12, 2020 16:52