NAV

D-Eritadenine

Identification

Generic Name
D-Eritadenine
DrugBank Accession Number
DB03769
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 253.2147
Monoisotopic: 253.081103865
Chemical Formula
C9H11N5O4
Synonyms
  • Eritadenine
  • Lentinacin
  • Lentysine
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAdenosylhomocysteinaseNot AvailableHumans
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
6-aminopurines
Alternative Parents
Sugar acids and derivatives / Aminopyrimidines and derivatives / Beta hydroxy acids and derivatives / Alpha hydroxy acids and derivatives / N-substituted imidazoles / Monosaccharides / Imidolactams / Heteroaromatic compounds / Secondary alcohols / 1,2-diols
show 9 more
Substituents
1,2-diol / 6-aminopurine / Alcohol / Alpha-hydroxy acid / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
41T27K4B9F
CAS number
23918-98-1
InChI Key
LIEMBEWXEZJEEZ-INEUFUBQSA-N
InChI
InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1
IUPAC Name
(2R,3R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid
SMILES
[H][C@@](O)(CN1C=NC2=C(N)N=CN=C12)[C@@]([H])(O)C(O)=O

References

General References
Not Available
PubChem Compound
159961
PubChem Substance
46504488
ChemSpider
140628
BindingDB
50316222
ChEMBL
CHEMBL1095280
ZINC
ZINC000002047002
PDBe Ligand
DEA
PDB Entries
1k0u / 5jpi

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 Solubility9.78 mg/mLALOGPS
logP-1.7ALOGPS
logP-3.1Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.21Chemaxon
pKa (Strongest Basic)4.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area147.38 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity59.58 m3·mol-1Chemaxon
Polarizability22.88 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6828
Blood Brain Barrier+0.7346
Caco-2 permeable-0.7164
P-glycoprotein substrateSubstrate0.5398
P-glycoprotein inhibitor INon-inhibitor0.9805
P-glycoprotein inhibitor IINon-inhibitor0.9703
Renal organic cation transporterNon-inhibitor0.9236
CYP450 2C9 substrateNon-substrate0.8882
CYP450 2D6 substrateNon-substrate0.8128
CYP450 3A4 substrateNon-substrate0.6901
CYP450 1A2 substrateNon-inhibitor0.9218
CYP450 2C9 inhibitorNon-inhibitor0.9371
CYP450 2D6 inhibitorNon-inhibitor0.9413
CYP450 2C19 inhibitorNon-inhibitor0.9418
CYP450 3A4 inhibitorNon-inhibitor0.9646
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9628
Ames testNon AMES toxic0.6196
CarcinogenicityNon-carcinogens0.9219
BiodegradationNot ready biodegradable0.93
Rat acute toxicity2.4087 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9854
hERG inhibition (predictor II)Non-inhibitor0.9085
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00bj-7940000000-805cc232c0812722b1c1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-0090000000-c0355c3c73fe9aa7d70a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fai-0940000000-bf6a42f39f117ab5a89d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0490000000-28d370ae80fd670b5d27
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-3920000000-c9b085c6c42486e8678b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-1900000000-d64a44a91434365b7aed
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-2900000000-610cc1cfe76b9c106561
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-155.7795298
predicted
DarkChem Lite v0.1.0
[M-H]-160.6608298
predicted
DarkChem Lite v0.1.0
[M-H]-152.54597
predicted
DeepCCS 1.0 (2019)
[M+H]+154.5625298
predicted
DarkChem Lite v0.1.0
[M+H]+161.5375298
predicted
DarkChem Lite v0.1.0
[M+H]+154.90398
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.8905298
predicted
DarkChem Lite v0.1.0
[M+Na]+161.0352298
predicted
DarkChem Lite v0.1.0
[M+Na]+163.41263
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Adenosylhomocysteinase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Nad binding
Specific Function
Adenosylhomocysteine is a competitive inhibitor of S-adenosyl-L-methionine-dependent methyl transferase reactions; therefore adenosylhomocysteinase may play a key role in the control of methylation...
Gene Name
AHCY
Uniprot ID
P23526
Uniprot Name
Adenosylhomocysteinase
Molecular Weight
47715.715 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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