Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine-D-Glutamate
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Identification
- Generic Name
- Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine-D-Glutamate
- DrugBank Accession Number
- DB02314
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 879.6082
Monoisotopic: 879.182405731 - Chemical Formula
- C28H43N5O23P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase Not Available Escherichia coli (strain K12) UUDP-N-acetylmuramoylalanine--D-glutamate ligase Not Available Escherichia coli (strain K12) - 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 nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Pyrimidine nucleotides
- Sub Class
- Pyrimidine nucleotide sugars
- Direct Parent
- Pyrimidine nucleotide sugars
- Alternative Parents
- Pyrimidine ribonucleoside diphosphates / Dipeptides / Pentose phosphates / Glutamic acid and derivatives / N-acyl-alpha-hexosamines / N-acyl-alpha amino acids / Alpha amino acid amides / Alanine and derivatives / Glycosylamines / Monosaccharide phosphates show 24 more
- Substituents
- Acetamide / Alanine or derivatives / Alcohol / Alkyl phosphate / Alpha peptide / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteromonocyclic compound / Azacycle show 45 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid (CHEBI:46143)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OJZCATPXPWFLHF-HPUCEMLMSA-N
- InChI
- InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1
- IUPAC Name
- (2R)-2-[(2S)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]pentanedioic acid
- SMILES
- C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O
References
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 9.13 mg/mL ALOGPS logP -1.2 ALOGPS logP -6 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 1.73 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 20 Chemaxon Hydrogen Donor Count 12 Chemaxon Polar Surface Area 422.21 Å2 Chemaxon Rotatable Bond Count 20 Chemaxon Refractivity 178.27 m3·mol-1 Chemaxon Polarizability 76.18 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9703 Blood Brain Barrier - 0.9542 Caco-2 permeable - 0.7293 P-glycoprotein substrate Substrate 0.5477 P-glycoprotein inhibitor I Non-inhibitor 0.7555 P-glycoprotein inhibitor II Non-inhibitor 0.9649 Renal organic cation transporter Non-inhibitor 0.9418 CYP450 2C9 substrate Non-substrate 0.6307 CYP450 2D6 substrate Non-substrate 0.8465 CYP450 3A4 substrate Substrate 0.5912 CYP450 1A2 substrate Non-inhibitor 0.8387 CYP450 2C9 inhibitor Non-inhibitor 0.8211 CYP450 2D6 inhibitor Non-inhibitor 0.8157 CYP450 2C19 inhibitor Non-inhibitor 0.8054 CYP450 3A4 inhibitor Inhibitor 0.727 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7428 Ames test Non AMES toxic 0.6822 Carcinogenicity Non-carcinogens 0.8557 Biodegradation Not ready biodegradable 0.8116 Rat acute toxicity 2.3272 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9082 hERG inhibition (predictor II) Inhibitor 0.6099
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 235.89775 predictedDeepCCS 1.0 (2019) [M+H]+ 237.62154 predictedDeepCCS 1.0 (2019) [M+Na]+ 243.78293 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Udp-n-acetylmuramoylalanyl-d-glutamate-2,6-diaminopimelate ligase activity
- Specific Function
- Catalyzes the addition of meso-diaminopimelic acid to the nucleotide precursor UDP-N-acetylmuramoyl-L-alanyl-D-glutamate (UMAG) in the biosynthesis of bacterial cell-wall peptidoglycan. Is also abl...
- Gene Name
- murE
- Uniprot ID
- P22188
- Uniprot Name
- UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase
- Molecular Weight
- 53343.13 Da
References
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Udp-n-acetylmuramoylalanine-d-glutamate ligase activity
- Specific Function
- Cell wall formation. Catalyzes the addition of glutamate to the nucleotide precursor UDP-N-acetylmuramoyl-L-alanine (UMA).
- Gene Name
- murD
- Uniprot ID
- P14900
- Uniprot Name
- UDP-N-acetylmuramoylalanine--D-glutamate ligase
- Molecular Weight
- 46973.185 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14