BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE

Identification

Name
BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE
Accession Number
DB07579
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 436.368
Monoisotopic: 436.132924242
Chemical Formula
C16H24N2O12
InChI Key
HAVIIPIIAVTNFO-GXZHHNFCSA-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)/t9-,10-,15+,16+
IUPAC Name
(2s,5s)-5-{[(2-{[hydroxy({[(2s,5s)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy})methylidene]amino}ethyl)-C-hydroxycarbonimidoyl]oxy}-2-methyl-1,3-dioxane-2-carboxylic acid
SMILES
[H][[email protected]@]1(CO[[email protected]](C)(OC1)C(O)=O)OC(O)=NCCN=C(O)O[[email protected]@]1([H])CO[[email protected]](C)(OC1)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USerum amyloid P-componentNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
4369593
PubChem Substance
99444050
HET
CPJ
PDB Entries
2a3w / 2a3y

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.815 mg/mLALOGPS
logP-0.52ALOGPS
logP1.02ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)2.63ChemAxon
pKa (Strongest Basic)1.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area195.16 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity93.15 m3·mol-1ChemAxon
Polarizability40.69 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:23 / Updated on December 01, 2017 15:53