Etheno-Nadp

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Etheno-Nadp
Accession Number
DB03732  (EXPT01346)
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: 663.317
Monoisotopic: 663.038003903
Chemical Formula
C17H24N5O17P3
InChI Key
KWEQFQACRLGUSH-QJWJOKBXSA-N
InChI
InChI=1S/C17H24N5O17P3/c23-10-7(37-17(26)12(10)25)3-34-41(30,31)39-42(32,33)35-4-8-11(24)13(38-40(27,28)29)16(36-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-26H,3-4H2,(H,30,31)(H,32,33)(H2,27,28,29)/t7-,8-,10-,11-,12-,13-,16-,17-/m1/s1
IUPAC Name
{[(2R,3R,4R,5R)-4-hydroxy-5-({[hydroxy({[hydroxy({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-{3H-imidazo[2,1-f]purin-3-yl}oxolan-3-yl]oxy}phosphonic acid
SMILES
[H][C@@]1(O)O[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C3N=CN3C=CN=C43)[C@]([H])(OP(O)(O)=O)[C@]2([H])O)[C@@]([H])(O)[C@@]1([H])O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UADP-ribosyl cyclase 2Not AvailableHumans
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
49866945
PubChem Substance
46506210
ChemSpider
25057396
HET
ENP
PDB Entries
1ish / 1tyo

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 Solubility5.63 mg/mLALOGPS
logP-1ALOGPS
logP-6ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)0.72ChemAxon
pKa (Strongest Basic)4.9ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area316.44 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity128.39 m3·mol-1ChemAxon
Polarizability54.45 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.975
Blood Brain Barrier+0.6638
Caco-2 permeable-0.7416
P-glycoprotein substrateNon-substrate0.674
P-glycoprotein inhibitor INon-inhibitor0.8728
P-glycoprotein inhibitor IINon-inhibitor0.9839
Renal organic cation transporterNon-inhibitor0.9478
CYP450 2C9 substrateNon-substrate0.777
CYP450 2D6 substrateNon-substrate0.8322
CYP450 3A4 substrateNon-substrate0.5514
CYP450 1A2 substrateNon-inhibitor0.7832
CYP450 2C9 inhibitorNon-inhibitor0.9169
CYP450 2D6 inhibitorNon-inhibitor0.8232
CYP450 2C19 inhibitorNon-inhibitor0.8971
CYP450 3A4 inhibitorNon-inhibitor0.9099
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9476
Ames testNon AMES toxic0.8575
CarcinogenicityNon-carcinogens0.9281
BiodegradationNot ready biodegradable0.6671
Rat acute toxicity2.5184 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9663
hERG inhibition (predictor II)Non-inhibitor0.7524
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
Humans
Pharmacological action
Unknown
General Function
Transferase activity
Specific Function
Synthesizes the second messagers cyclic ADP-ribose and nicotinate-adenine dinucleotide phosphate, the former a second messenger that elicits calcium release from intracellular stores. May be involv...
Gene Name
BST1
Uniprot ID
Q10588
Uniprot Name
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 2
Molecular Weight
35723.545 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 June 04, 2019 05:55