NAV

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

Identification

Generic Name
BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE
DrugBank Accession Number
DB07580
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 462.4052
Monoisotopic: 462.148574306
Chemical Formula
C18H26N2O12
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
GNQQJZKGGHOMBD-RDAHUFKRSA-N
InChI
InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,17+,18+
IUPAC Name
(2s,5s)-2-methyl-5-[4-({[(2s,5s)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)piperazine-1-carbonyloxy]-1,3-dioxane-2-carboxylic acid
SMILES
[H][C@@]1(CO[C@](C)(OC1)C(O)=O)OC(=O)N1CCN(CC1)C(=O)O[C@@]1([H])CO[C@](C)(OC1)C(O)=O

References

General References
Not Available
PubChem Compound
4369594
PubChem Substance
99444051
ZINC
ZINC000100035677
PDBe Ligand
CPK
PDB Entries
2a3x

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 Solubility18.3 mg/mLALOGPS
logP-0.88ALOGPS
logP0.031Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.62Chemaxon
pKa (Strongest Basic)-3.8Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area170.6 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity99.39 m3·mol-1Chemaxon
Polarizability43.81 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7256
Blood Brain Barrier+0.7517
Caco-2 permeable-0.5918
P-glycoprotein substrateSubstrate0.8376
P-glycoprotein inhibitor IInhibitor0.6042
P-glycoprotein inhibitor IINon-inhibitor0.9599
Renal organic cation transporterNon-inhibitor0.7057
CYP450 2C9 substrateNon-substrate0.8558
CYP450 2D6 substrateNon-substrate0.8423
CYP450 3A4 substrateSubstrate0.5822
CYP450 1A2 substrateNon-inhibitor0.9033
CYP450 2C9 inhibitorNon-inhibitor0.8485
CYP450 2D6 inhibitorNon-inhibitor0.9513
CYP450 2C19 inhibitorNon-inhibitor0.8606
CYP450 3A4 inhibitorNon-inhibitor0.9138
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9677
Ames testNon AMES toxic0.7346
CarcinogenicityNon-carcinogens0.9286
BiodegradationNot ready biodegradable0.9939
Rat acute toxicity2.3911 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9683
hERG inhibition (predictor II)Non-inhibitor0.6454
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/MSsplash10-0w2a-3902400000-fb21e12d9b4f8f564828
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-02t9-0314900000-b2b8bd2a38d851fd0492
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ita-0019600000-5abfa1099679a7d053ae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abl-8009000000-32a95be1a229dfb2d289
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0139100000-73e7bbe628a006351a1b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-2925000000-65965f3c75bc049a51ef
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]-187.61324
predicted
DeepCCS 1.0 (2019)
[M+H]+190.43854
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.75551
predicted
DeepCCS 1.0 (2019)

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