AMPCPR
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Identification
- Generic Name
- AMPCPR
- DrugBank Accession Number
- DB01975
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 557.3429
Monoisotopic: 557.092408935 - Chemical Formula
- C16H25N5O13P2
- Synonyms
- alpha-beta methylene ADP-ribose
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UADP-ribose pyrophosphatase Not Available Shigella flexneri UMutT/nudix family protein Not Available Mycobacterium 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside monophosphates
- Alternative Parents
- Glycosylamines / 6-aminopurines / Bisphosphonates / Aminopyrimidines and derivatives / Phosphonic acid esters / Imidolactams / Monosaccharides / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds show 11 more
- Substituents
- 6-aminopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Bisphosphonate / Glycosyl compound / Hemiacetal show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZPZRETFSCSWNDT-DBXCYWGHSA-N
- InChI
- InChI=1S/C16H25N5O13P2/c17-13-8-14(19-3-18-13)21(4-20-8)15-11(24)9(22)6(33-15)1-31-35(27,28)5-36(29,30)32-2-7-10(23)12(25)16(26)34-7/h3-4,6-7,9-12,15-16,22-26H,1-2,5H2,(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,15-,16+/m1/s1
- IUPAC Name
- [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphinic acid
- SMILES
- [H][C@]1(O)O[C@]([H])(COP(O)(=O)CP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446724
- PubChem Substance
- 46508105
- ChemSpider
- 394008
- ZINC
- ZINC000015636817
- PDBe Ligand
- ADV
- PDB Entries
- 1khz / 1mqw / 3bm4 / 4zbp
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 4.24 mg/mL ALOGPS logP -2 ALOGPS logP -7.6 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 0.6 Chemaxon pKa (Strongest Basic) 4.92 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 282.29 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 113.48 m3·mol-1 Chemaxon Polarizability 47.57 Å3 Chemaxon Number of Rings 4 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 - 0.9376 Blood Brain Barrier + 0.7573 Caco-2 permeable - 0.7349 P-glycoprotein substrate Non-substrate 0.5893 P-glycoprotein inhibitor I Non-inhibitor 0.878 P-glycoprotein inhibitor II Non-inhibitor 0.9832 Renal organic cation transporter Non-inhibitor 0.9693 CYP450 2C9 substrate Non-substrate 0.9028 CYP450 2D6 substrate Non-substrate 0.8338 CYP450 3A4 substrate Non-substrate 0.5556 CYP450 1A2 substrate Non-inhibitor 0.8584 CYP450 2C9 inhibitor Non-inhibitor 0.9078 CYP450 2D6 inhibitor Non-inhibitor 0.8722 CYP450 2C19 inhibitor Non-inhibitor 0.887 CYP450 3A4 inhibitor Non-inhibitor 0.7461 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9468 Ames test Non AMES toxic 0.782 Carcinogenicity Non-carcinogens 0.8895 Biodegradation Not ready biodegradable 0.9564 Rat acute toxicity 2.6179 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9562 hERG inhibition (predictor II) Non-inhibitor 0.7535
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.29773 predictedDeepCCS 1.0 (2019) [M+H]+ 189.55974 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.47221 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsADP-ribose pyrophosphatase
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Acts on ADP-mannose and ADP-glucose as well as ADP-ribose. Prevents glycogen biosynthesis. The reaction catalyzed by this enzyme is a limiting step of the gluconeogenic process (By similarity).
- Gene Name
- nudF
- Uniprot ID
- P83844
- Uniprot Name
- ADP-ribose pyrophosphatase
- Molecular Weight
- 23666.61 Da
References
2. DetailsMutT/nudix family protein
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Manganese ion binding
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- O33199
- Uniprot Name
- MutT/nudix family protein
- Molecular Weight
- 22892.68 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52