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Identification
NameAdenosine-5'-[Beta, Gamma-Methylene]Triphosphate
Accession NumberDB03909  (EXPT00416)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 505.2082
Monoisotopic: 505.016480601
Chemical FormulaC11H18N5O12P3
InChI KeyUFZTZBNSLXELAL-WOIOKPISSA-N
InChI
InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8+,11+/m0/s1
IUPAC Name
({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)phosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)CP(O)(O)=O)[C@H](O)[C@H]1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentPurine Nucleosides and Analogues
Alternative parentsPentose Phosphates; Monosaccharide Phosphates; Purines and Purine Derivatives; Aminopyrimidines and Derivatives; Primary Aromatic Amines; Organophosphate Esters; N-substituted Imidazoles; Organic Phosphoric Acids; Tetrahydrofurans; Organic Phosphonic Acids; Oxolanes; Secondary Alcohols; 1,2-Diols; Ethers; Polyamines
Substituentspentose monosaccharide; monosaccharide phosphate; imidazopyrimidine; purine; aminopyrimidine; primary aromatic amine; organic phosphate; phosphoric acid ester; n-substituted imidazole; monosaccharide; pyrimidine; tetrahydrofuran; azole; phosphonic acid; imidazole; oxolane; phosphonic acid derivative; secondary alcohol; 1,2-diol; polyamine; ether; alcohol; organonitrogen compound; amine; primary amine
Classification descriptionThis compound belongs to the purine nucleosides and analogues. These are compounds comprising a purine base attached to a sugar.
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 - 0.9077
Blood Brain Barrier + 0.8625
Caco-2 permeable - 0.7248
P-glycoprotein substrate Non-substrate 0.588
P-glycoprotein inhibitor I Non-inhibitor 0.8872
P-glycoprotein inhibitor II Non-inhibitor 0.9751
Renal organic cation transporter Non-inhibitor 0.9607
CYP450 2C9 substrate Non-substrate 0.8709
CYP450 2D6 substrate Non-substrate 0.8323
CYP450 3A4 substrate Non-substrate 0.5648
CYP450 1A2 substrate Non-inhibitor 0.8555
CYP450 2C9 substrate Non-inhibitor 0.9178
CYP450 2D6 substrate Non-inhibitor 0.8662
CYP450 2C19 substrate Non-inhibitor 0.9061
CYP450 3A4 substrate Non-inhibitor 0.7692
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9622
Ames test Non AMES toxic 0.8044
Carcinogenicity Non-carcinogens 0.8801
Biodegradation Not ready biodegradable 0.9514
Rat acute toxicity 2.5963 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9661
hERG inhibition (predictor II) Non-inhibitor 0.7883
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.45e+00 g/lALOGPS
logP-1.1ALOGPS
logP-6.8ChemAxon
logS-2.1ALOGPS
pKa (strongest acidic)1.38ChemAxon
pKa (strongest basic)5ChemAxon
physiological charge-3ChemAxon
hydrogen acceptor count14ChemAxon
hydrogen donor count7ChemAxon
polar surface area269.9ChemAxon
rotatable bond count8ChemAxon
refractivity98.17ChemAxon
polarizability39.51ChemAxon
number of rings3ChemAxon
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 Compound46936826
PubChem Substance46506243
BindingDB18135
HETACP
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Folylpolyglutamate synthase

Kind: protein

Organism: Lactobacillus casei

Pharmacological action: unknown

Components

Name UniProt ID Details
Folylpolyglutamate synthase P15925 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

2. Chemotaxis protein CheA

Kind: protein

Organism: Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)

Pharmacological action: unknown

Components

Name UniProt ID Details
Chemotaxis protein CheA Q56310 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. UDP-N-acetylmuramate--L-alanine ligase

Kind: protein

Organism: Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)

Pharmacological action: unknown

Components

Name UniProt ID Details
UDP-N-acetylmuramate--L-alanine ligase P45066 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

4. Thermoresistant gluconokinase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Thermoresistant gluconokinase P46859 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

5. Phosphoribosylglycinamide formyltransferase 2

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Phosphoribosylglycinamide formyltransferase 2 P33221 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

6. Insulin receptor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Insulin receptor P06213 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

7. Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 O14983 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

8. Pyridoxal kinase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Pyridoxal kinase O00764 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

9. Phosphoglycerate kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Phosphoglycerate kinase 1 P00558 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

10. Serine/threonine-protein kinase PknB

Kind: protein

Organism: Mycobacterium tuberculosis

Pharmacological action: unknown

Components

Name UniProt ID Details
Serine/threonine-protein kinase PknB P0A5S4 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

11. Ribokinase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Ribokinase P0A9J6 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

12. Putative sugar kinase

Kind: protein

Organism: Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)

Pharmacological action: unknown

Components

Name UniProt ID Details
Putative sugar kinase Q8ZKR2 Details

13. Probable butyrate kinase 2

Kind: protein

Organism: Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)

Pharmacological action: unknown

Components

Name UniProt ID Details
Probable butyrate kinase 2 Q9X278 Details

14. Kinesin-like protein KIF1A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Kinesin-like protein KIF1A Q12756 Details
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23