6-Aminohexyl-uridine-C1,5'-diphosphate

Identification

Name
6-Aminohexyl-uridine-C1,5'-diphosphate
Accession Number
DB02696
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 503.3353
Monoisotopic: 503.106996367
Chemical Formula
C15H27N3O12P2
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-1,4-galactosyltransferase 1Not AvailableHumans
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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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

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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility6.51 mg/mLALOGPS
logP-0.58ALOGPS
logP-3.1ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10.32ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area227.41 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity105.46 m3·mol-1ChemAxon
Polarizability44.98 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8812
Blood Brain Barrier-0.6499
Caco-2 permeable-0.7392
P-glycoprotein substrateNon-substrate0.5349
P-glycoprotein inhibitor INon-inhibitor0.8367
P-glycoprotein inhibitor IINon-inhibitor0.9706
Renal organic cation transporterNon-inhibitor0.9179
CYP450 2C9 substrateNon-substrate0.7923
CYP450 2D6 substrateNon-substrate0.8359
CYP450 3A4 substrateNon-substrate0.5081
CYP450 1A2 substrateNon-inhibitor0.8967
CYP450 2C9 inhibitorNon-inhibitor0.8886
CYP450 2D6 inhibitorNon-inhibitor0.8653
CYP450 2C19 inhibitorNon-inhibitor0.8659
CYP450 3A4 inhibitorNon-inhibitor0.7126
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9454
Ames testAMES toxic0.5323
CarcinogenicityNon-carcinogens0.8558
BiodegradationNot ready biodegradable0.6026
Rat acute toxicity2.2858 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8451
hERG inhibition (predictor II)Inhibitor0.5651
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 13:24 / Updated on August 01, 2020 13:45