Identification
- Generic Name
- 2'-Monophosphoadenosine-5'-Diphosphate
- DrugBank Accession Number
- DB02363
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2'-Monophosphoadenosine-5'-Diphosphate (DB02363)
- Weight
- Average: 507.181
Monoisotopic: 506.995745159 - Chemical Formula
- C10H16N5O13P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UShikimate dehydrogenase Not Available Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) URibonuclease pancreatic Not Available Humans UDihydrofolate reductase Not Available Escherichia coli (strain K12) - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- YPTPYQSAVGGMFN-KQYNXXCUSA-N
- InChI
- InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)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,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(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])(OP(O)(O)=O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 165230
- PubChem Substance
- 46506433
- ChemSpider
- 144850
- ZINC
- ZINC000013523101
- PDBe Ligand
- ATR
- PDB Entries
- 1afl / 1p77 / 1ra8 / 2hk9 / 2iz0 / 2iz1 / 3fwn / 3v0s / 3v0t / 4klx … show 12 more
Clinical Trials
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
Property Value Source Water Solubility 4.78 mg/mL ALOGPS logP -1.1 ALOGPS logP -5.4 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 0.66 Chemaxon pKa (Strongest Basic) 4.86 Chemaxon Physiological Charge -5 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 279.13 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 95.81 m3·mol-1 Chemaxon Polarizability 38.64 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5846 Blood Brain Barrier + 0.925 Caco-2 permeable - 0.7342 P-glycoprotein substrate Non-substrate 0.7409 P-glycoprotein inhibitor I Non-inhibitor 0.8895 P-glycoprotein inhibitor II Non-inhibitor 0.9321 Renal organic cation transporter Non-inhibitor 0.9519 CYP450 2C9 substrate Non-substrate 0.8538 CYP450 2D6 substrate Non-substrate 0.8435 CYP450 3A4 substrate Non-substrate 0.5885 CYP450 1A2 substrate Non-inhibitor 0.897 CYP450 2C9 inhibitor Non-inhibitor 0.917 CYP450 2D6 inhibitor Non-inhibitor 0.8846 CYP450 2C19 inhibitor Non-inhibitor 0.9184 CYP450 3A4 inhibitor Non-inhibitor 0.9264 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9642 Ames test Non AMES toxic 0.8478 Carcinogenicity Non-carcinogens 0.8964 Biodegradation Not ready biodegradable 0.9725 Rat acute toxicity 2.4771 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9725 hERG inhibition (predictor II) Non-inhibitor 0.8522
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
- Pharmacological action
- Unknown
- General Function
- Shikimate 3-dehydrogenase (nadp+) activity
- Specific Function
- Involved in the biosynthesis of the chorismate, which leads to the biosynthesis of aromatic amino acids. Catalyzes the reversible NADPH linked reduction of 3-dehydroshikimate (DHSA) to yield shikim...
- Gene Name
- aroE
- Uniprot ID
- P43876
- Uniprot Name
- Shikimate dehydrogenase (NADP(+))
- Molecular Weight
- 29759.815 Da
References
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Nadp binding
- Specific Function
- Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
- Gene Name
- folA
- Uniprot ID
- P0ABQ4
- Uniprot Name
- Dihydrofolate reductase
- Molecular Weight
- 17999.21 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15