Etheno-NAD

Identification

Generic Name
Etheno-NAD
DrugBank Accession Number
DB02483
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 687.4465
Monoisotopic: 687.109121631
Chemical Formula
C23H27N7O14P2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UL-lactate dehydrogenase A chainNot AvailableHumans
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

Adverse Effects
Medicalerrors
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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
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
3-carbamoyl-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]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium
SMILES
[H]N([H])C(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN2C=CN=C32)[C@@H](O)[C@H]1O

References

General References
Not Available
PubChem Compound
131675359
PubChem Substance
46505630
ChemSpider
148756
PDBe Ligand
ENA
PDB Entries
2x0j

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility2.17 mg/mLALOGPS
logP-0.92ALOGPS
logP-10ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)4.68ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area299.48 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity147.27 m3·mol-1ChemAxon
Polarizability59.74 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

Targets

Drugtargets
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Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]
  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. [Article]
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. [Article]
  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. [Article]

Drug created on June 13, 2005 13:24 / Updated on July 02, 2020 13:17