Identification
- Generic Name
- Adenosine-5'-Rp-Alpha-Thio-Triphosphate
- DrugBank Accession Number
- DB02355
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Adenosine-5'-Rp-Alpha-Thio-Triphosphate (DB02355)
- Weight
- Average: 523.247
Monoisotopic: 522.972901227 - Chemical Formula
- C10H16N5O12P3S
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenylate cyclase Not Available Arthrospira platensis - 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
- Not Available
- CAS number
- Not Available
- InChI Key
- ROYJKVPBJVNHCQ-AJBXOXQOSA-N
- InChI
- InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,31)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-,30-/m1/s1
- IUPAC Name
- [({[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)sulfanylidene-lambda5-phosphanyl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
- SMILES
- [H][C@]1(CO[P@@](O)(=S)OP(O)(=O)OP(O)(O)=O)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 2.03 mg/mL ALOGPS logP -0.36 ALOGPS logP -4.5 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 0.94 Chemaxon pKa (Strongest Basic) 4.92 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 262.06 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 103.81 m3·mol-1 Chemaxon Polarizability 40.95 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 - 0.7731 Blood Brain Barrier + 0.8388 Caco-2 permeable - 0.708 P-glycoprotein substrate Non-substrate 0.7019 P-glycoprotein inhibitor I Non-inhibitor 0.8871 P-glycoprotein inhibitor II Non-inhibitor 0.9916 Renal organic cation transporter Non-inhibitor 0.9567 CYP450 2C9 substrate Non-substrate 0.7877 CYP450 2D6 substrate Non-substrate 0.8238 CYP450 3A4 substrate Non-substrate 0.5758 CYP450 1A2 substrate Non-inhibitor 0.8599 CYP450 2C9 inhibitor Non-inhibitor 0.9002 CYP450 2D6 inhibitor Non-inhibitor 0.8954 CYP450 2C19 inhibitor Non-inhibitor 0.9057 CYP450 3A4 inhibitor Non-inhibitor 0.8962 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9734 Ames test Non AMES toxic 0.8038 Carcinogenicity Non-carcinogens 0.8791 Biodegradation Not ready biodegradable 0.9109 Rat acute toxicity 2.5484 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9834 hERG inhibition (predictor II) Non-inhibitor 0.762
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.15211 predictedDeepCCS 1.0 (2019) [M+H]+ 169.97699 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.59457 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Arthrospira platensis
- Pharmacological action
- Unknown
- General Function
- Phosphorelay sensor kinase activity
- Specific Function
- Not Available
- Gene Name
- cyaC
- Uniprot ID
- O32393
- Uniprot Name
- Adenylate cyclase
- Molecular Weight
- 133922.415 Da
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15