Etheno-Nad

Identification

Name
Etheno-Nad
Accession Number
DB02483  (EXPT01343)
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: 687.4465
Monoisotopic: 687.109121631
Chemical Formula
C23H27N7O14P2
InChI Key
JCDBQDNBEQHDHK-BSLNIGMPSA-N
InChI
InChI=1S/C23H27N7O14P2/c24-19(35)11-2-1-4-28(6-11)22-17(33)15(31)12(42-22)7-40-45(36,37)44-46(38,39)41-8-13-16(32)18(34)23(43-13)30-10-26-14-20-25-3-5-29(20)9-27-21(14)30/h1-6,9-10,12-13,15-18,22-23,31-34H,7-8H2,(H3-,24,35,36,37,38,39)/t12-,13-,15-,16-,17-,18-,22-,23-/m1/s1
IUPAC Name
1-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methyl phosphonato}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-(C-hydroxycarbonimidoyl)-1λ⁵-pyridin-1-ylium
SMILES
[H][[email protected]]1(COP([O-])(=O)OP(O)(=O)OC[[email protected]@]2([H])O[[email protected]@]([H])([N+]3=CC=CC(=C3)C(O)=N)[[email protected]]([H])(O)[[email protected]]2([H])O)O[[email protected]@]([H])(N2C=NC3=C2N=CN2C=CN=C32)[[email protected]]([H])(O)[[email protected]]1([H])O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UADP-ribosyl cyclase 2Not AvailableHuman
UL-lactate dehydrogenase A chainNot 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
131675359
PubChem Substance
46505630
ChemSpider
148756
HET
ENA
PDB Entries
2x0j

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 Solubility3.69 mg/mLALOGPS
logP-0.87ALOGPS
logP-11ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)6.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area300.47 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity158.21 m3·mol-1ChemAxon
Polarizability61.52 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9528
Blood Brain Barrier+0.6204
Caco-2 permeable-0.75
P-glycoprotein substrateNon-substrate0.7052
P-glycoprotein inhibitor INon-inhibitor0.8638
P-glycoprotein inhibitor IINon-inhibitor0.9767
Renal organic cation transporterNon-inhibitor0.9506
CYP450 2C9 substrateNon-substrate0.8218
CYP450 2D6 substrateNon-substrate0.8343
CYP450 3A4 substrateNon-substrate0.5382
CYP450 1A2 substrateNon-inhibitor0.8218
CYP450 2C9 inhibitorNon-inhibitor0.9169
CYP450 2D6 inhibitorNon-inhibitor0.8425
CYP450 2C19 inhibitorNon-inhibitor0.8966
CYP450 3A4 inhibitorNon-inhibitor0.9031
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9355
Ames testNon AMES toxic0.8602
CarcinogenicityNon-carcinogens0.9315
BiodegradationNot ready biodegradable0.7233
Rat acute toxicity2.4807 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9536
hERG inhibition (predictor II)Non-inhibitor0.7437
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
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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Nad binding
Specific Function
Not Available
Gene Name
LDHA
Uniprot ID
P00338
Uniprot Name
L-lactate dehydrogenase A chain
Molecular Weight
36688.465 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:58