(2R)-2-(aminomethyl)-2,4-dihydroxy-5-oxo-3-(2-oxoethyl)-2,5-dihydro-1H-imidazol-3-ium

Identification

Generic Name
(2R)-2-(aminomethyl)-2,4-dihydroxy-5-oxo-3-(2-oxoethyl)-2,5-dihydro-1H-imidazol-3-ium
DrugBank Accession Number
DB01797
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 204.1607
Monoisotopic: 204.062045445
Chemical Formula
C6H10N3O5
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IMYOMVNQPPPJHU-ZCFIWIBFSA-O
InChI
InChI=1S/C6H9N3O5/c7-2-6(14)8-4(12)5(13)9(6)1-3(10)11/h14H,1-2,7H2,(H2,8,10,11,12)/p+1/t6-/m1/s1
IUPAC Name
(2R)-2-(aminomethyl)-3-(carboxymethyl)-2,4-dihydroxy-5-oxo-2,5-dihydro-1H-imidazol-3-ium
SMILES
NC[C@@]1(O)NC(=O)C(O)=[N+]1CC(O)=O

References

General References
Not Available
PubChem Compound
131704181
PubChem Substance
46507549
ChemSpider
25057119
ZINC
ZINC000012501100
PDBe Ligand
CR5
PDB Entries
1qyq

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 Solubility12.0 mg/mLALOGPS
logP-0.41ALOGPS
logP-7.5Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)2.24Chemaxon
pKa (Strongest Basic)7.25Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area135.89 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity53.66 m3·mol-1Chemaxon
Polarizability17.49 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.986
Blood Brain Barrier+0.6325
Caco-2 permeable-0.7248
P-glycoprotein substrateSubstrate0.6785
P-glycoprotein inhibitor INon-inhibitor0.9755
P-glycoprotein inhibitor IINon-inhibitor0.9899
Renal organic cation transporterNon-inhibitor0.9183
CYP450 2C9 substrateNon-substrate0.7943
CYP450 2D6 substrateNon-substrate0.8114
CYP450 3A4 substrateNon-substrate0.6622
CYP450 1A2 substrateNon-inhibitor0.8485
CYP450 2C9 inhibitorNon-inhibitor0.9246
CYP450 2D6 inhibitorNon-inhibitor0.921
CYP450 2C19 inhibitorNon-inhibitor0.876
CYP450 3A4 inhibitorNon-inhibitor0.9834
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.997
Ames testNon AMES toxic0.694
CarcinogenicityNon-carcinogens0.8999
BiodegradationNot ready biodegradable0.8348
Rat acute toxicity2.2568 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.994
hERG inhibition (predictor II)Non-inhibitor0.8819
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-MSsplash10-0f89-9500000000-b30792b7866b1c8d0f27
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]-138.00157
predicted
DeepCCS 1.0 (2019)
[M+H]+140.3272
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.2397
predicted
DeepCCS 1.0 (2019)

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