Etheno-NAD
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Identification
- Generic Name
- Etheno-NAD
- DrugBank Accession Number
- DB02483
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 687.4465
Monoisotopic: 687.109121631 - Chemical Formula
- C23H27N7O14P2
- 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
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UADP-ribosyl cyclase 2 Not Available Humans UL-lactate dehydrogenase A chain 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.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
- 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
- External Links
- PDB Entries
- 2x0j
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 2.17 mg/mL ALOGPS logP -0.92 ALOGPS logP -10 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 1.86 Chemaxon pKa (Strongest Basic) 4.68 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 299.48 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 147.27 m3·mol-1 Chemaxon Polarizability 59.74 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 - 0.9528 Blood Brain Barrier + 0.6204 Caco-2 permeable - 0.75 P-glycoprotein substrate Non-substrate 0.7052 P-glycoprotein inhibitor I Non-inhibitor 0.8638 P-glycoprotein inhibitor II Non-inhibitor 0.9767 Renal organic cation transporter Non-inhibitor 0.9506 CYP450 2C9 substrate Non-substrate 0.8218 CYP450 2D6 substrate Non-substrate 0.8343 CYP450 3A4 substrate Non-substrate 0.5382 CYP450 1A2 substrate Non-inhibitor 0.8218 CYP450 2C9 inhibitor Non-inhibitor 0.9169 CYP450 2D6 inhibitor Non-inhibitor 0.8425 CYP450 2C19 inhibitor Non-inhibitor 0.8966 CYP450 3A4 inhibitor Non-inhibitor 0.9031 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9355 Ames test Non AMES toxic 0.8602 Carcinogenicity Non-carcinogens 0.9315 Biodegradation Not ready biodegradable 0.7233 Rat acute toxicity 2.4807 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9536 hERG inhibition (predictor II) Non-inhibitor 0.7437
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
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. DetailsADP-ribosyl cyclase 2
- 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
2. DetailsL-lactate dehydrogenase A chain
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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]
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17