6-Aminohexyl-uridine-C1,5'-diphosphate
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Identification
- Generic Name
- 6-Aminohexyl-uridine-C1,5'-diphosphate
- DrugBank Accession Number
- DB02696
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 503.3353
Monoisotopic: 503.106996367 - Chemical Formula
- C15H27N3O12P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-1,4-galactosyltransferase 1 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 pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Pyrimidine nucleotides
- Sub Class
- Pyrimidine ribonucleotides
- Direct Parent
- Pyrimidine ribonucleoside diphosphates
- Alternative Parents
- Pentose phosphates / Glycosylamines / Monosaccharide phosphates / Organic pyrophosphates / Monoalkyl phosphates / Pyrimidones / Hydropyrimidines / Tetrahydrofurans / Heteroaromatic compounds / Vinylogous amides show 10 more
- Substituents
- 1,2-diol / Alcohol / Alkyl phosphate / Amine / Aromatic heteromonocyclic compound / Azacycle / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine show 28 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 40248-31-5
- InChI Key
- MLWJBKPFDKRHBM-FMKGYKFTSA-N
- InChI
- InChI=1S/C15H27N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,25,26)(H,17,19,22)/t10-,12-,13-,14-/m1/s1
- IUPAC Name
- [(6-aminohexyl)oxy][({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
- SMILES
- [H]N([H])CCCCCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)N([H])C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448803
- PubChem Substance
- 46507992
- ChemSpider
- 395494
- ZINC
- ZINC000013523996
- PDBe Ligand
- UDH
- PDB Entries
- 1tw5 / 2ae7 / 2aec / 2aes / 2agd / 2ah9 / 3ee5 / 4ee3 / 4krv
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 6.51 mg/mL ALOGPS logP -0.58 ALOGPS logP -3.1 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 1.87 Chemaxon pKa (Strongest Basic) 10.32 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 227.41 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 105.46 m3·mol-1 Chemaxon Polarizability 44.98 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8812 Blood Brain Barrier - 0.6499 Caco-2 permeable - 0.7392 P-glycoprotein substrate Non-substrate 0.5349 P-glycoprotein inhibitor I Non-inhibitor 0.8367 P-glycoprotein inhibitor II Non-inhibitor 0.9706 Renal organic cation transporter Non-inhibitor 0.9179 CYP450 2C9 substrate Non-substrate 0.7923 CYP450 2D6 substrate Non-substrate 0.8359 CYP450 3A4 substrate Non-substrate 0.5081 CYP450 1A2 substrate Non-inhibitor 0.8967 CYP450 2C9 inhibitor Non-inhibitor 0.8886 CYP450 2D6 inhibitor Non-inhibitor 0.8653 CYP450 2C19 inhibitor Non-inhibitor 0.8659 CYP450 3A4 inhibitor Non-inhibitor 0.7126 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9454 Ames test AMES toxic 0.5323 Carcinogenicity Non-carcinogens 0.8558 Biodegradation Not ready biodegradable 0.6026 Rat acute toxicity 2.2858 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8451 hERG inhibition (predictor II) Inhibitor 0.5651
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.13753 predictedDeepCCS 1.0 (2019) [M+H]+ 186.53276 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.44562 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-1,4-galactosyltransferase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Udp-galactosyltransferase activity
- Specific Function
- The Golgi complex form catalyzes the production of lactose in the lactating mammary gland and could also be responsible for the synthesis of complex-type N-linked oligosaccharides in many glycoprot...
- Gene Name
- B4GALT1
- Uniprot ID
- P15291
- Uniprot Name
- Beta-1,4-galactosyltransferase 1
- Molecular Weight
- 43919.895 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 August 01, 2020 13:45