3-Aminomethyl-Pyridinium-Adenine-Dinucleotide
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Identification
- Generic Name
- 3-Aminomethyl-Pyridinium-Adenine-Dinucleotide
- DrugBank Accession Number
- DB03797
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 649.4416
Monoisotopic: 649.129857073 - Chemical Formula
- C21H29N7O13P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 / Monosaccharide phosphates / Organic pyrophosphates / 6-aminopurines / Aminopyrimidines and derivatives show 15 more
- Substituents
- (5'->5')-dinucleotide / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole show 37 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
- HMCRLFVYYFBZEZ-PLEFRAQWSA-N
- InChI
- InChI=1S/C21H29N7O13P2/c22-4-10-2-1-3-27(5-10)20-16(31)14(29)11(39-20)6-37-42(33,34)41-43(35,36)38-7-12-15(30)17(32)21(40-12)28-9-26-13-18(23)24-8-25-19(13)28/h1-3,5,8-9,11-12,14-17,20-21,29-32H,4,6-7,22H2,(H3-,23,24,25,33,34,35,36)/t11-,12-,14-,15-,16-,17-,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]methyl phosphonato}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-(aminomethyl)-1lambda5-pyridin-1-ylium
- SMILES
- [H][C@]1(COP([O-])(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(CN)=C3)[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
- General References
- Not Available
- External Links
- PDB Entries
- 1ebu
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 2.21 mg/mL ALOGPS logP -1.7 ALOGPS logP -13 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 1.85 Chemaxon pKa (Strongest Basic) 8.28 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 304.02 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 140.27 m3·mol-1 Chemaxon Polarizability 58.2 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 - 0.9353 Blood Brain Barrier + 0.91 Caco-2 permeable - 0.7101 P-glycoprotein substrate Non-substrate 0.5629 P-glycoprotein inhibitor I Non-inhibitor 0.9024 P-glycoprotein inhibitor II Non-inhibitor 0.9568 Renal organic cation transporter Non-inhibitor 0.9257 CYP450 2C9 substrate Non-substrate 0.8681 CYP450 2D6 substrate Non-substrate 0.8259 CYP450 3A4 substrate Non-substrate 0.5298 CYP450 1A2 substrate Non-inhibitor 0.8899 CYP450 2C9 inhibitor Non-inhibitor 0.8964 CYP450 2D6 inhibitor Non-inhibitor 0.9014 CYP450 2C19 inhibitor Non-inhibitor 0.8927 CYP450 3A4 inhibitor Non-inhibitor 0.8592 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.898 Ames test Non AMES toxic 0.7857 Carcinogenicity Non-carcinogens 0.8794 Biodegradation Not ready biodegradable 0.9733 Rat acute toxicity 2.7479 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9246 hERG inhibition (predictor II) Non-inhibitor 0.5475
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 222.60014 predictedDeepCCS 1.0 (2019) [M+H]+ 224.49556 predictedDeepCCS 1.0 (2019) [M+Na]+ 230.27348 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52