Adenosine-5'-(Dithio)Phosphate
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Identification
- Generic Name
- Adenosine-5'-(Dithio)Phosphate
- DrugBank Accession Number
- DB03011
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 379.352
Monoisotopic: 379.017396475 - Chemical Formula
- C10H14N5O5PS2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNuclease P1 Not Available Penicillium citrinum - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9WPM6R7Z7Q
- CAS number
- Not Available
- InChI Key
- RPDDEEQJNPPYRG-CPTYKQRNSA-N
- InChI
- InChI=1S/C10H14N5O5PS2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(20-10)1-19-21(18,22)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,22,23)/t4-,6-,7?,10-/m1/s1
- IUPAC Name
- {[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)sulfanyl-lambda5-phosphanethione
- SMILES
- [H][C@]1(COP(O)(S)=S)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@]1([H])O
References
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 0.7 mg/mL ALOGPS logP -0.08 ALOGPS logP -2.9 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 1.31 Chemaxon pKa (Strongest Basic) 3.92 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 148.77 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 86.05 m3·mol-1 Chemaxon Polarizability 34 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6504 Blood Brain Barrier + 0.8971 Caco-2 permeable - 0.7115 P-glycoprotein substrate Non-substrate 0.7074 P-glycoprotein inhibitor I Non-inhibitor 0.9098 P-glycoprotein inhibitor II Non-inhibitor 0.9955 Renal organic cation transporter Non-inhibitor 0.9477 CYP450 2C9 substrate Non-substrate 0.781 CYP450 2D6 substrate Non-substrate 0.8209 CYP450 3A4 substrate Non-substrate 0.5521 CYP450 1A2 substrate Non-inhibitor 0.8765 CYP450 2C9 inhibitor Non-inhibitor 0.899 CYP450 2D6 inhibitor Non-inhibitor 0.916 CYP450 2C19 inhibitor Non-inhibitor 0.8949 CYP450 3A4 inhibitor Non-inhibitor 0.8539 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9541 Ames test Non AMES toxic 0.7246 Carcinogenicity Non-carcinogens 0.9026 Biodegradation Not ready biodegradable 0.9524 Rat acute toxicity 2.2353 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9893 hERG inhibition (predictor II) Non-inhibitor 0.8221
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-0059000000-08dd43b83982b9df6bb6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0109000000-35d6794511e8c93b2b83 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0931000000-abb6d624d4a99d0732a6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01tc-5709000000-97d5040465a380b27b6d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-9d106fd4d25f5118baf5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-1901000000-528d162362a14b6055ac Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.19171 predictedDeepCCS 1.0 (2019) [M+H]+ 167.58727 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.5521 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNuclease P1
- Kind
- Protein
- Organism
- Penicillium citrinum
- Pharmacological action
- Unknown
- General Function
- Nucleic acid binding
- Specific Function
- Hydrolyzes only single-stranded DNA and RNA without apparent specificity for bases.
- Gene Name
- Not Available
- Uniprot ID
- P24289
- Uniprot Name
- Nuclease P1
- Molecular Weight
- 29226.835 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52