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Identification
NameBIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE
Accession NumberDB07579
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 436.368
Monoisotopic: 436.132924242
Chemical FormulaC16H24N2O12
InChI KeyHAVIIPIIAVTNFO-YBHVHWSKSA-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
(2r,5r)-2-methyl-5-[({2-[({[(2s,5s)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)amino]ethyl}carbamoyl)oxy]-1,3-dioxane-2-carboxylic acid
SMILES
[H][C@@]1(CO[C@@](C)(OC1)C(O)=O)OC(=O)NCCNC(=O)O[C@@]1([H])CO[C@](C)(OC1)C(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Serum amyloid P-componentProteinunknownNot AvailableHumanP02743 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.02 mg/mLALOGPS
logP-0.87ALOGPS
logP-0.24ChemAxon
logS-1.9ALOGPS
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
Polarizability40.67 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
ClassificationNot 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
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 ]
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Drug created on September 15, 2010 15:23 / Updated on August 17, 2016 12:24