Thionicotinamide-Adenine-Dinucleotide
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Identification
- Generic Name
- Thionicotinamide-Adenine-Dinucleotide
- DrugBank Accession Number
- DB03893
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 679.491
Monoisotopic: 679.086277699 - Chemical Formula
- C21H27N7O13P2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlyceraldehyde-3-phosphate dehydrogenase 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- (5'->5')-dinucleotides
- Sub Class
- Not Available
- Direct Parent
- (5'->5')-dinucleotides
- Alternative Parents
- Purine nucleotide sugars / Purine ribonucleoside diphosphates / Purine ribonucleoside monophosphates / Pyridine nucleotides / Pentose phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives show 17 more
- Substituents
- (5'->5')-dinucleotide / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound show 39 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UQYPZLRUJKCREN-NNYOXOHSSA-N
- InChI
- InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
- IUPAC Name
- {1-[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium-3-carboximidoyl}sulfanide
- SMILES
- [H][C@]1(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(=C3)C([S-])=N)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
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 4.7 mg/mL ALOGPS logP -1.3 ALOGPS logP -11 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.85 Chemaxon pKa (Strongest Basic) 5.92 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 299.02 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 159.8 m3·mol-1 Chemaxon Polarizability 60.19 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 - 0.9815 Blood Brain Barrier + 0.7574 Caco-2 permeable - 0.6785 P-glycoprotein substrate Non-substrate 0.72 P-glycoprotein inhibitor I Non-inhibitor 0.8787 P-glycoprotein inhibitor II Non-inhibitor 0.988 Renal organic cation transporter Non-inhibitor 0.9352 CYP450 2C9 substrate Non-substrate 0.842 CYP450 2D6 substrate Non-substrate 0.8184 CYP450 3A4 substrate Non-substrate 0.5339 CYP450 1A2 substrate Non-inhibitor 0.8506 CYP450 2C9 inhibitor Non-inhibitor 0.85 CYP450 2D6 inhibitor Non-inhibitor 0.9134 CYP450 2C19 inhibitor Non-inhibitor 0.8597 CYP450 3A4 inhibitor Non-inhibitor 0.7984 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8746 Ames test Non AMES toxic 0.7117 Carcinogenicity Non-carcinogens 0.8472 Biodegradation Not ready biodegradable 0.9961 Rat acute toxicity 2.6079 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9639 hERG inhibition (predictor II) Non-inhibitor 0.5372
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 218.29587 predictedDeepCCS 1.0 (2019) [M+H]+ 220.10423 predictedDeepCCS 1.0 (2019) [M+Na]+ 226.35063 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlyceraldehyde-3-phosphate dehydrogenase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Peptidyl-cysteine s-nitrosylase activity
- Specific Function
- Has both glyceraldehyde-3-phosphate dehydrogenase and nitrosylase activities, thereby playing a role in glycolysis and nuclear functions, respectively. Participates in nuclear events including tran...
- Gene Name
- GAPDH
- Uniprot ID
- P04406
- Uniprot Name
- Glyceraldehyde-3-phosphate dehydrogenase
- Molecular Weight
- 36053.0 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 June 12, 2020 16:52