NAV

1-[Glycerolylphosphonyl]-2-[8-(2-Hexyl-Cyclopropyl)-Octanal-1-Yl]-3-[Hexadecanal-1-Yl]-Glycerol

Identification

Generic Name
1-[Glycerolylphosphonyl]-2-[8-(2-Hexyl-Cyclopropyl)-Octanal-1-Yl]-3-[Hexadecanal-1-Yl]-Glycerol
DrugBank Accession Number
DB03979
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 734.9806
Monoisotopic: 734.509785132
Chemical Formula
C39H75O10P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFlavohemoproteinNot AvailableCupriavidus necator (strain ATCC 17699 / H16 / DSM 428 / Stanier 337)
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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JWIOKCJPLNKYBQ-JIZALCTLSA-N
InChI
InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35+,36?,37-/m1/s1
IUPAC Name
(2,3-dihydroxypropoxy)[(2R)-3-(hexadecanoyloxy)-2-({8-[(1S,2R)-2-hexylcyclopropyl]octanoyl}oxy)propoxy]phosphinic acid
SMILES
[H]C(O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC[C@@]1([H])C[C@@]1([H])CCCCCC

References

General References
Not Available
PubChem Compound
131704264
PubChem Substance
46507734
ChemSpider
64873375
PDBe Ligand
DGG
PDB Entries
1cqx / 3ozv / 3ozw / 5v8k / 6dnf

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 Solubility0.000127 mg/mLALOGPS
logP7.7ALOGPS
logP10.6Chemaxon
logS-6.8ALOGPS
pKa (Strongest Acidic)1.89Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area148.82 Å2Chemaxon
Rotatable Bond Count39Chemaxon
Refractivity198 m3·mol-1Chemaxon
Polarizability88.65 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5642
Blood Brain Barrier+0.8314
Caco-2 permeable-0.6251
P-glycoprotein substrateSubstrate0.557
P-glycoprotein inhibitor INon-inhibitor0.7298
P-glycoprotein inhibitor IINon-inhibitor0.9297
Renal organic cation transporterNon-inhibitor0.9481
CYP450 2C9 substrateNon-substrate0.9039
CYP450 2D6 substrateNon-substrate0.8238
CYP450 3A4 substrateNon-substrate0.5675
CYP450 1A2 substrateNon-inhibitor0.8076
CYP450 2C9 inhibitorNon-inhibitor0.8377
CYP450 2D6 inhibitorNon-inhibitor0.8953
CYP450 2C19 inhibitorNon-inhibitor0.8177
CYP450 3A4 inhibitorNon-inhibitor0.6937
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9767
Ames testNon AMES toxic0.8185
CarcinogenicityNon-carcinogens0.7183
BiodegradationNot ready biodegradable0.5528
Rat acute toxicity2.0859 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9005
hERG inhibition (predictor II)Non-inhibitor0.6593
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/MSsplash10-08fr-2266190400-c660fe54ea9575a74233
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0000000900-99643ca2920183bb2027
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05o0-4190321600-cd0ecee5bf52911e193b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1202093100-0a49ae1ddba50351ecbe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-7490501000-7fe6b4143761fc7b2f53
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-4101900000-30e92cb283654b659fc1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-257.92154
predicted
DeepCCS 1.0 (2019)
[M+H]+260.31717
predicted
DeepCCS 1.0 (2019)
[M+Na]+266.2297
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Flavohemoprotein
Kind
Protein
Organism
Cupriavidus necator (strain ATCC 17699 / H16 / DSM 428 / Stanier 337)
Pharmacological action
Unknown
General Function
Oxygen transporter activity
Specific Function
Is involved in NO detoxification in an aerobic process, termed nitric oxide dioxygenase (NOD) reaction that utilizes O(2) and NAD(P)H to convert NO to nitrate, which protects the bacterium from var...
Gene Name
hmp
Uniprot ID
P39662
Uniprot Name
Flavohemoprotein
Molecular Weight
44781.75 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