NAV

3-Aminomethyl-Pyridinium-Adenine-Dinucleotide

Identification

Generic Name
3-Aminomethyl-Pyridinium-Adenine-Dinucleotide
DrugBank Accession Number
DB03797
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 649.4416
Monoisotopic: 649.129857073
Chemical Formula
C21H29N7O13P2
Synonyms
Not Available
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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
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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
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
PubChem Compound
131704258
PubChem Substance
46506667
ChemSpider
4451051
PDBe Ligand
NDA
PDB Entries
1ebu

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 Solubility2.21 mg/mLALOGPS
logP-1.7ALOGPS
logP-13Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)1.85Chemaxon
pKa (Strongest Basic)8.28Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count15Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area304.02 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity140.27 m3·mol-1Chemaxon
Polarizability58.2 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9353
Blood Brain Barrier+0.91
Caco-2 permeable-0.7101
P-glycoprotein substrateNon-substrate0.5629
P-glycoprotein inhibitor INon-inhibitor0.9024
P-glycoprotein inhibitor IINon-inhibitor0.9568
Renal organic cation transporterNon-inhibitor0.9257
CYP450 2C9 substrateNon-substrate0.8681
CYP450 2D6 substrateNon-substrate0.8259
CYP450 3A4 substrateNon-substrate0.5298
CYP450 1A2 substrateNon-inhibitor0.8899
CYP450 2C9 inhibitorNon-inhibitor0.8964
CYP450 2D6 inhibitorNon-inhibitor0.9014
CYP450 2C19 inhibitorNon-inhibitor0.8927
CYP450 3A4 inhibitorNon-inhibitor0.8592
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.898
Ames testNon AMES toxic0.7857
CarcinogenicityNon-carcinogens0.8794
BiodegradationNot ready biodegradable0.9733
Rat acute toxicity2.7479 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9246
hERG inhibition (predictor II)Non-inhibitor0.5475
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-222.60014
predicted
DeepCCS 1.0 (2019)
[M+H]+224.49556
predicted
DeepCCS 1.0 (2019)
[M+Na]+230.27348
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52