Ado-P-Ch2-P-Ps-Ado

Identification

Name
Ado-P-Ch2-P-Ps-Ado
Accession Number
DB04389  (EXPT01824)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 770.5
Monoisotopic: 770.079825912
Chemical Formula
C21H29N10O14P3S
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}[({[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)sulfanylidene-λ⁵-phosphanyl]oxy}(hydroxy)phosphoryl)methyl]phosphinic acid
SMILES
[H][[email protected]]1(COP(O)(=O)CP(O)(=O)O[[email protected]](O)(=S)OC[[email protected]@]2([H])O[[email protected]@]([H])(N3C=NC4=C(N)N=CN=C34)[[email protected]]([H])(O)[[email protected]]2([H])O)O[[email protected]@]([H])(N2C=NC3=C(N)N=CN=C23)[[email protected]]([H])(O)[[email protected]]1([H])O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBis(5'-adenosyl)-triphosphataseNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
6858209
PubChem Substance
46505234
ChemSpider
5257472
HET
IB2
PDB Entries
1fhi / 2fhi

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility2.98 mg/mLALOGPS
logP-1.2ALOGPS
logP-10ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1ChemAxon
pKa (Strongest Basic)5.29ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area361.14 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity165.58 m3·mol-1ChemAxon
Polarizability66.22 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6626
Blood Brain Barrier+0.7301
Caco-2 permeable-0.6851
P-glycoprotein substrateNon-substrate0.5329
P-glycoprotein inhibitor INon-inhibitor0.7559
P-glycoprotein inhibitor IINon-inhibitor0.9799
Renal organic cation transporterNon-inhibitor0.948
CYP450 2C9 substrateNon-substrate0.8398
CYP450 2D6 substrateNon-substrate0.8159
CYP450 3A4 substrateNon-substrate0.5136
CYP450 1A2 substrateNon-inhibitor0.8174
CYP450 2C9 inhibitorNon-inhibitor0.8408
CYP450 2D6 inhibitorNon-inhibitor0.8733
CYP450 2C19 inhibitorNon-inhibitor0.8366
CYP450 3A4 inhibitorInhibitor0.5493
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8989
Ames testNon AMES toxic0.7134
CarcinogenicityNon-carcinogens0.8181
BiodegradationNot ready biodegradable0.9799
Rat acute toxicity2.6717 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9645
hERG inhibition (predictor II)Non-inhibitor0.5093
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:27