NAV

3'-Phosphate-Adenosine-5'-Diphosphate

Identification

Generic Name
3'-Phosphate-Adenosine-5'-Diphosphate
DrugBank Accession Number
DB01842
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 507.181
Monoisotopic: 506.995745159
Chemical Formula
C10H16N5O13P3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
URibonuclease pancreaticNot AvailableHumans
UAminoglycoside 2'-N-acetyltransferaseNot AvailableMycobacterium tuberculosis
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
GBBWIZKLHXYJOA-KQYNXXCUSA-N
InChI
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
IUPAC Name
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
SMILES
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

References

General References
Not Available
PubChem Compound
128882
PubChem Substance
46509162
ChemSpider
114207
ZINC
ZINC000013527438
PDBe Ligand
PAP
PDB Entries
1afk / 1m4d / 1m4g / 1m4i / 3mgb / 5mex / 6bml / 6bmn / 7o4s / 7o4t …
show 3 more

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 Solubility4.61 mg/mLALOGPS
logP-1.1ALOGPS
logP-5.3Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)0.82Chemaxon
pKa (Strongest Basic)4.88Chemaxon
Physiological Charge-5Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area279.13 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity95.81 m3·mol-1Chemaxon
Polarizability39.07 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7235
Blood Brain Barrier+0.9314
Caco-2 permeable-0.7497
P-glycoprotein substrateNon-substrate0.711
P-glycoprotein inhibitor INon-inhibitor0.8777
P-glycoprotein inhibitor IINon-inhibitor0.9146
Renal organic cation transporterNon-inhibitor0.9467
CYP450 2C9 substrateNon-substrate0.8307
CYP450 2D6 substrateNon-substrate0.8431
CYP450 3A4 substrateNon-substrate0.5719
CYP450 1A2 substrateNon-inhibitor0.8979
CYP450 2C9 inhibitorNon-inhibitor0.9315
CYP450 2D6 inhibitorNon-inhibitor0.897
CYP450 2C19 inhibitorNon-inhibitor0.9297
CYP450 3A4 inhibitorNon-inhibitor0.922
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9622
Ames testNon AMES toxic0.8561
CarcinogenicityNon-carcinogens0.9117
BiodegradationNot ready biodegradable0.9687
Rat acute toxicity2.4823 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9744
hERG inhibition (predictor II)Non-inhibitor0.844
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/MSsplash10-0a4i-0000090000-4592554a8740d7e27677
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000090000-0620d4829a294e65514a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-0102900000-73cf3ebb1a1e4735fe43
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-4001930000-65b36c0343dc88013ced
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0059-0409200000-83cbcd94652f0f2c6d21
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9401600000-bb874ed7e0a26ad25d2b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-172.37453
predicted
DeepCCS 1.0 (2019)
[M+H]+174.60326
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.5158
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ribonuclease pancreatic
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ribonuclease a activity
Specific Function
Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single-stranded and double-stranded RNA.
Gene Name
RNASE1
Uniprot ID
P07998
Uniprot Name
Ribonuclease pancreatic
Molecular Weight
17644.125 Da
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. [Article]
  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. [Article]
  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. [Article]
Details2. Aminoglycoside 2'-N-acetyltransferase
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
May catalyze the coenzyme A-dependent acetylation of the 2' hydroxyl or amino group of a broad spectrum of aminoglycosides and confer resistance to aminoglycosides (By similarity). In vitro assays show no significant increase of resistance to aminoglycosides, possibly due to low expression in a heterologous system (PubMed:9159528).
Specific Function
Aminoglycoside 2'-n-acetyltransferase activity
Gene Name
aac
Uniprot ID
P9WQG9
Uniprot Name
Aminoglycoside 2'-N-acetyltransferase
Molecular Weight
20037.53 Da

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52