Ado-P-Ch2-P-Ps-Ado
Star0
Identification
- Generic Name
- Ado-P-Ch2-P-Ps-Ado
- DrugBank Accession Number
- DB04389
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 770.5
Monoisotopic: 770.079825912 - Chemical Formula
- C21H29N10O14P3S
- 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 UBis(5'-adenosyl)-triphosphatase Not Available Humans - 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
- UJCWOSLCGXVJOD-LCHUORCTSA-N
- InChI
- InChI=1S/C21H29N10O14P3S/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(43-20)1-41-46(36,37)7-47(38,39)45-48(40,49)42-2-9-13(33)15(35)21(44-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,49)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14-,15-,20-,21-,48-/m1/s1
- IUPAC Name
- [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]({[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)sulfanylidene-lambda5-phosphanyl]oxy})phosphinic acid
- SMILES
- [H][C@]1(COP(O)(=O)CP(O)(=O)O[P@](O)(=S)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])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 2.98 mg/mL ALOGPS logP -1.2 ALOGPS logP -9.9 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 0.86 Chemaxon pKa (Strongest Basic) 5.23 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 19 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 361.14 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 165.58 m3·mol-1 Chemaxon Polarizability 66.22 Å3 Chemaxon Number of Rings 6 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 - 0.6626 Blood Brain Barrier + 0.7301 Caco-2 permeable - 0.6851 P-glycoprotein substrate Non-substrate 0.5329 P-glycoprotein inhibitor I Non-inhibitor 0.7559 P-glycoprotein inhibitor II Non-inhibitor 0.9799 Renal organic cation transporter Non-inhibitor 0.948 CYP450 2C9 substrate Non-substrate 0.8398 CYP450 2D6 substrate Non-substrate 0.8159 CYP450 3A4 substrate Non-substrate 0.5136 CYP450 1A2 substrate Non-inhibitor 0.8174 CYP450 2C9 inhibitor Non-inhibitor 0.8408 CYP450 2D6 inhibitor Non-inhibitor 0.8733 CYP450 2C19 inhibitor Non-inhibitor 0.8366 CYP450 3A4 inhibitor Inhibitor 0.5493 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8989 Ames test Non AMES toxic 0.7134 Carcinogenicity Non-carcinogens 0.8181 Biodegradation Not ready biodegradable 0.9799 Rat acute toxicity 2.6717 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9645 hERG inhibition (predictor II) Non-inhibitor 0.5093
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 230.66042 predictedDeepCCS 1.0 (2019) [M+H]+ 232.38414 predictedDeepCCS 1.0 (2019) [M+Na]+ 238.71309 predictedDeepCCS 1.0 (2019)
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.
1. DetailsBis(5'-adenosyl)-triphosphatase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Cleaves P(1)-P(3)-bis(5'-adenosyl) triphosphate (Ap3A) to yield AMP and ADP. Can also hydrolyze P(1)-P(4)-bis(5'-adenosyl) tetraphosphate (Ap4A), but has extremely low activity with ATP. Modulates ...
- Gene Name
- FHIT
- Uniprot ID
- P49789
- Uniprot Name
- Bis(5'-adenosyl)-triphosphatase
- Molecular Weight
- 16858.11 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52