NAV

Bis-1,2-{[(Z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane

Identification

Generic Name
Bis-1,2-{[(Z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane
DrugBank Accession Number
DB07579
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 436.37
Monoisotopic: 436.132924221
Chemical Formula
C16H24N2O12
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerum amyloid P-componentNot 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
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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
HAVIIPIIAVTNFO-UHFFFAOYSA-N
InChI
InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)
IUPAC Name
5-({[2-({[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}amino)ethyl]carbamoyl}oxy)-2-methyl-1,3-dioxane-2-carboxylic acid
SMILES
CC1(OCC(CO1)OC(=O)NCCNC(=O)OC1COC(C)(OC1)C(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
4369593
PubChem Substance
99444050
ChemSpider
3572112
ZINC
ZINC000016051760
PDBe Ligand
CPJ
PDB Entries
2a3w / 2a3y

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
logP-0.24Chemaxon
pKa (Strongest Acidic)2.62Chemaxon
pKa (Strongest Basic)-3.8Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area188.18 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity91.57 m3·mol-1Chemaxon
Polarizability39.98 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9107
Blood Brain Barrier-0.5838
Caco-2 permeable-0.6858
P-glycoprotein substrateSubstrate0.8036
P-glycoprotein inhibitor INon-inhibitor0.6732
P-glycoprotein inhibitor IINon-inhibitor0.9015
Renal organic cation transporterNon-inhibitor0.8214
CYP450 2C9 substrateNon-substrate0.8193
CYP450 2D6 substrateNon-substrate0.8098
CYP450 3A4 substrateNon-substrate0.5216
CYP450 1A2 substrateNon-inhibitor0.8899
CYP450 2C9 inhibitorNon-inhibitor0.8973
CYP450 2D6 inhibitorNon-inhibitor0.8691
CYP450 2C19 inhibitorNon-inhibitor0.9101
CYP450 3A4 inhibitorNon-inhibitor0.8645
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9522
Ames testNon AMES toxic0.7528
CarcinogenicityNon-carcinogens0.9168
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4190 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9768
hERG inhibition (predictor II)Non-inhibitor0.6991
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/MSsplash10-00ku-0032900000-30473025a53adf64c97f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0019100000-bfd463e50470e196617d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000b-9205000000-7088df4dc497fe440e91
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1797200000-cfb6ad9bbbf9ada75f3c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002k-3905000000-82ab3a9f15ce469e5149
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-1339100000-27373a6fcba917c76a3b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Serum amyloid P-component
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Virion binding
Specific Function
Can interact with DNA and histones and may scavenge nuclear material released from damaged circulating cells. May also function as a calcium-dependent lectin.
Gene Name
APCS
Uniprot ID
P02743
Uniprot Name
Serum amyloid P-component
Molecular Weight
25386.92 Da
References
  1. 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. [Article]

Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52