NAV

TU-514

Identification

Generic Name
TU-514
DrugBank Accession Number
DB01991
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 431.5634
Monoisotopic: 431.288302671
Chemical Formula
C22H41NO7
Synonyms
Not Available
External IDs
  • TU-514
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UUDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylaseNot AvailableAquifex aeolicus (strain VF5)
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
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acid esters
Direct Parent
Fatty acid esters
Alternative Parents
Oxanes / Monosaccharides / Secondary alcohols / Hydroxamic acids / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives / Dialkyl ethers / Primary alcohols / Organopnictogen compounds
show 4 more
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether / Ether / Fatty acid ester / Hydrocarbon derivative / Hydroxamic acid
show 13 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
INAPDIIIYSWKOC-XHIHJMKYSA-N
InChI
InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18+,21+,22+/m0/s1
IUPAC Name
(2R,3S,4R,5S)-3-hydroxy-5-[(hydroxycarbamoyl)methyl]-2-(hydroxymethyl)oxan-4-yl tetradecanoate
SMILES
[H]N(O)C(=O)C[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCC

References

General References
Not Available
PubChem Compound
449223
PubChem Substance
46506311
ChemSpider
395814
ChEMBL
CHEMBL1236446
ZINC
ZINC000058661188
PDBe Ligand
TUX
PDB Entries
1xxe / 2go4

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 Solubility0.0349 mg/mLALOGPS
logP3.77ALOGPS
logP2.95Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)8.9Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area125.32 Å2Chemaxon
Rotatable Bond Count17Chemaxon
Refractivity112.46 m3·mol-1Chemaxon
Polarizability49.67 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8124
Blood Brain Barrier+0.6042
Caco-2 permeable-0.6943
P-glycoprotein substrateSubstrate0.5807
P-glycoprotein inhibitor INon-inhibitor0.6027
P-glycoprotein inhibitor IINon-inhibitor0.8845
Renal organic cation transporterNon-inhibitor0.8858
CYP450 2C9 substrateNon-substrate0.8509
CYP450 2D6 substrateNon-substrate0.8119
CYP450 3A4 substrateSubstrate0.5228
CYP450 1A2 substrateNon-inhibitor0.7859
CYP450 2C9 inhibitorNon-inhibitor0.834
CYP450 2D6 inhibitorNon-inhibitor0.8449
CYP450 2C19 inhibitorNon-inhibitor0.7582
CYP450 3A4 inhibitorNon-inhibitor0.7254
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9458
Ames testNon AMES toxic0.5815
CarcinogenicityNon-carcinogens0.8917
BiodegradationReady biodegradable0.5438
Rat acute toxicity2.3304 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.96
hERG inhibition (predictor II)Non-inhibitor0.6578
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/MSsplash10-000x-9112400000-c7f39ab34f04275f9f8a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9310000000-b658fec3c0c85cc1771f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0024900000-e62706e4ed711995fe7a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pl0-5149300000-d3dc7bd53b2209d6bb88
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9412000000-bead4c7bd00a53169663
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0076-9423000000-0c7f915973237dff999c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-209.01472
predicted
DeepCCS 1.0 (2019)
[M+H]+210.91026
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.68901
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase
Kind
Protein
Organism
Aquifex aeolicus (strain VF5)
Pharmacological action
Unknown
General Function
Udp-3-o-[3-hydroxymyristoyl] n-acetylglucosamine deacetylase activity
Specific Function
Involved in the biosynthesis of lipid A, a phosphorylated glycolipid that anchors the lipopolysaccharide to the outer membrane of the cell.
Gene Name
lpxC
Uniprot ID
O67648
Uniprot Name
UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase
Molecular Weight
32144.765 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52