Cmp-2-Keto-3-Deoxy-Octulosonic Acid
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Identification
- Generic Name
- Cmp-2-Keto-3-Deoxy-Octulosonic Acid
- DrugBank Accession Number
- DB04482
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 543.3732
Monoisotopic: 543.110153689 - Chemical Formula
- C17H26N3O15P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-deoxy-manno-octulosonate cytidylyltransferase Not Available Escherichia coli U3-deoxy-manno-octulosonate cytidylyltransferase Not Available Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) - 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 monophosphates / Pentose phosphates / C-glucuronides / Glycosylamines / C-glycosyl compounds / Monosaccharide phosphates / Pyrimidones / Dialkyl phosphates / Aminopyrimidines and derivatives / Hydropyrimidines show 17 more
- Substituents
- Alcohol / Alkyl phosphate / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / C-glucuronide / C-glycosyl compound show 35 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- CMP-sugar (CHEBI:86284)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YWWJKULNWGRYAS-UOVSKDHASA-N
- InChI
- InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1
- IUPAC Name
- (2R,4R,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
- SMILES
- NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[C@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]1O
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 49.6 mg/mL ALOGPS logP -2.8 ALOGPS logP -4.8 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 1.4 Chemaxon pKa (Strongest Basic) 4.14 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 291.59 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 108.36 m3·mol-1 Chemaxon Polarizability 47.04 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 - 0.9056 Blood Brain Barrier + 0.7173 Caco-2 permeable - 0.7566 P-glycoprotein substrate Non-substrate 0.6998 P-glycoprotein inhibitor I Non-inhibitor 0.8786 P-glycoprotein inhibitor II Non-inhibitor 0.9721 Renal organic cation transporter Non-inhibitor 0.9607 CYP450 2C9 substrate Non-substrate 0.7458 CYP450 2D6 substrate Non-substrate 0.8433 CYP450 3A4 substrate Non-substrate 0.5749 CYP450 1A2 substrate Non-inhibitor 0.8866 CYP450 2C9 inhibitor Non-inhibitor 0.8788 CYP450 2D6 inhibitor Non-inhibitor 0.871 CYP450 2C19 inhibitor Non-inhibitor 0.8512 CYP450 3A4 inhibitor Non-inhibitor 0.6584 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8911 Ames test Non AMES toxic 0.8201 Carcinogenicity Non-carcinogens 0.871 Biodegradation Not ready biodegradable 0.833 Rat acute toxicity 2.4753 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9798 hERG inhibition (predictor II) Non-inhibitor 0.6191
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.93831 predictedDeepCCS 1.0 (2019) [M+H]+ 205.8337 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.48293 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli
- Pharmacological action
- Unknown
- General Function
- 3-deoxy-manno-octulosonate cytidylyltransferase activity
- Specific Function
- Activates KDO (a required 8-carbon sugar) for incorporation into bacterial lipopolysaccharide in Gram-negative bacteria.
- Gene Name
- kpsU
- Uniprot ID
- P42216
- Uniprot Name
- 3-deoxy-manno-octulosonate cytidylyltransferase
- Molecular Weight
- 27158.885 Da
References
- Kind
- Protein
- Organism
- Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
- Pharmacological action
- Unknown
- General Function
- 3-deoxy-manno-octulosonate cytidylyltransferase activity
- Specific Function
- Activates KDO (a required 8-carbon sugar) for incorporation into bacterial lipopolysaccharide in Gram-negative bacteria.
- Gene Name
- kdsB
- Uniprot ID
- P44490
- Uniprot Name
- 3-deoxy-manno-octulosonate cytidylyltransferase
- Molecular Weight
- 28255.205 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52