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Identification
NameEtheno-Nad
Accession NumberDB02483  (EXPT01343)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 583.3371
Monoisotopic: 583.071673493
Chemical FormulaC17H23N5O14P2
InChI KeyLWAISUABIKYXTN-BVNNLCGGSA-N
InChI
InChI=1S/C17H23N5O14P2/c23-10-7(3-32-37(28,29)36-38(30,31)33-4-8-11(24)13(26)17(27)35-8)34-16(12(10)25)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-27H,3-4H2,(H,28,29)(H,30,31)/t7-,8+,10-,11+,12+,13-,16+,17-/m0/s1
IUPAC Name
[({[(2S,3R,4R,5R)-3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphinic acid
SMILES
O[C@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN2C=CN=C32)[C@@H](O)[C@@H]1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentPurine Ribonucleoside Diphosphates
Alternative parentsPentose Phosphates; Organic Pyrophosphates; Monosaccharide Phosphates; Purines and Purine Derivatives; N-substituted Imidazoles; Pyrimidines and Pyrimidine Derivatives; Organic Phosphoric Acids; Organophosphate Esters; Tetrahydrofurans; Oxolanes; 1,2-Diols; Hemiacetals; Secondary Alcohols; Polyamines
Substituentspentose-5-phosphate; pentose phosphate; pentose monosaccharide; monosaccharide phosphate; organic pyrophosphate; imidazopyrimidine; purine; phosphoric acid ester; n-substituted imidazole; organic phosphate; monosaccharide; pyrimidine; tetrahydrofuran; oxolane; imidazole; azole; secondary alcohol; polyol; hemiacetal; 1,2-diol; polyamine; ether; organonitrogen compound; alcohol; amine
Classification descriptionThis compound belongs to the purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.9528
Blood Brain Barrier + 0.6204
Caco-2 permeable - 0.75
P-glycoprotein substrate Non-substrate 0.7052
P-glycoprotein inhibitor I Non-inhibitor 0.8638
P-glycoprotein inhibitor II Non-inhibitor 0.9767
Renal organic cation transporter Non-inhibitor 0.9506
CYP450 2C9 substrate Non-substrate 0.8218
CYP450 2D6 substrate Non-substrate 0.8343
CYP450 3A4 substrate Non-substrate 0.5382
CYP450 1A2 substrate Non-inhibitor 0.8218
CYP450 2C9 substrate Non-inhibitor 0.9169
CYP450 2D6 substrate Non-inhibitor 0.8425
CYP450 2C19 substrate Non-inhibitor 0.8966
CYP450 3A4 substrate Non-inhibitor 0.9031
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9355
Ames test Non AMES toxic 0.8602
Carcinogenicity Non-carcinogens 0.9315
Biodegradation Not ready biodegradable 0.7233
Rat acute toxicity 2.4807 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9536
hERG inhibition (predictor II) Non-inhibitor 0.7437
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.5ALOGPS
logP-1.3ALOGPS
logP-6.4ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)4.97ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area269.91 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity117.52 m3·mol-1ChemAxon
Polarizability49.39 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936401
PubChem Substance46505630
ChemSpider3672804
HETENA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. L-lactate dehydrogenase A chain

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
L-lactate dehydrogenase A chain P00338 Details

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. Pubmed
  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. Pubmed
  3. 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

2. ADP-ribosyl cyclase 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
ADP-ribosyl cyclase 2 Q10588 Details

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. Pubmed
  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. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18