Etheno-Nadp
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Identification
- Generic Name
- Etheno-Nadp
- DrugBank Accession Number
- DB03732
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 663.317
Monoisotopic: 663.038003903 - Chemical Formula
- C17H24N5O17P3
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UADP-ribosyl cyclase 2 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. View sample adverse effects data in our new Data Library!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
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 49866945
- PubChem Substance
- 46506210
- ChemSpider
- 25057396
- ZINC
- ZINC000024631640
- PDBe Ligand
- ENP
- PDB Entries
- 1ish / 1tyo
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 5.63 mg/mL ALOGPS logP -1 ALOGPS logP -6 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 0.71 Chemaxon pKa (Strongest Basic) 4.64 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 316.44 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 128.39 m3·mol-1 Chemaxon Polarizability 54.45 Å3 Chemaxon Number of Rings 5 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 - 0.975 Blood Brain Barrier + 0.6638 Caco-2 permeable - 0.7416 P-glycoprotein substrate Non-substrate 0.674 P-glycoprotein inhibitor I Non-inhibitor 0.8728 P-glycoprotein inhibitor II Non-inhibitor 0.9839 Renal organic cation transporter Non-inhibitor 0.9478 CYP450 2C9 substrate Non-substrate 0.777 CYP450 2D6 substrate Non-substrate 0.8322 CYP450 3A4 substrate Non-substrate 0.5514 CYP450 1A2 substrate Non-inhibitor 0.7832 CYP450 2C9 inhibitor Non-inhibitor 0.9169 CYP450 2D6 inhibitor Non-inhibitor 0.8232 CYP450 2C19 inhibitor Non-inhibitor 0.8971 CYP450 3A4 inhibitor Non-inhibitor 0.9099 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9476 Ames test Non AMES toxic 0.8575 Carcinogenicity Non-carcinogens 0.9281 Biodegradation Not ready biodegradable 0.6671 Rat acute toxicity 2.5184 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9663 hERG inhibition (predictor II) Non-inhibitor 0.7524
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.94507 predictedDeepCCS 1.0 (2019) [M+H]+ 203.31694 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.52615 predictedDeepCCS 1.0 (2019)
Targets
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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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52