NAV

ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE

Identification

Generic Name
ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE
DrugBank Accession Number
DB04712
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 305.3291
Monoisotopic: 305.137556111
Chemical Formula
C15H19N3O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyridines
Sub Class
Not Available
Direct Parent
Imidazopyridines
Alternative Parents
Phenylalkylamines / Aniline and substituted anilines / Secondary alkylarylamines / N-substituted imidazoles / Heteroaromatic compounds / Secondary alcohols / Polyols / Azacyclic compounds / Primary alcohols / Organopnictogen compounds
show 1 more
Substituents
Alcohol / Amine / Aniline or substituted anilines / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative
show 15 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
ADKWVGPRAQKVKB-YIYPIFLZSA-N
InChI
InChI=1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1
IUPAC Name
(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol
SMILES
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C2=NC(CNC3=CC=CC=C3)=CN12

References

General References
Not Available
PubChem Compound
5459372
PubChem Substance
46508475
ChemSpider
4573163
ZINC
ZINC000012504476
PDBe Ligand
IDE
PDB Entries
1x39 / 2j7c

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 Solubility6.65 mg/mLALOGPS
logP0.12ALOGPS
logP-1.2Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)12.29Chemaxon
pKa (Strongest Basic)4.54Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area110.77 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity80 m3·mol-1Chemaxon
Polarizability32.26 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7636
Blood Brain Barrier-0.5392
Caco-2 permeable-0.6699
P-glycoprotein substrateSubstrate0.637
P-glycoprotein inhibitor INon-inhibitor0.945
P-glycoprotein inhibitor IINon-inhibitor0.7847
Renal organic cation transporterNon-inhibitor0.7122
CYP450 2C9 substrateNon-substrate0.8001
CYP450 2D6 substrateNon-substrate0.7952
CYP450 3A4 substrateNon-substrate0.6327
CYP450 1A2 substrateNon-inhibitor0.7851
CYP450 2C9 inhibitorNon-inhibitor0.8772
CYP450 2D6 inhibitorNon-inhibitor0.8158
CYP450 2C19 inhibitorNon-inhibitor0.9032
CYP450 3A4 inhibitorNon-inhibitor0.9345
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7459
Ames testNon AMES toxic0.6205
CarcinogenicityNon-carcinogens0.9215
BiodegradationNot ready biodegradable0.9975
Rat acute toxicity2.4328 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9199
hERG inhibition (predictor II)Non-inhibitor0.7165
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0019000000-5ded4c9c83c502191bc4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0369000000-293365b7573aefa11150
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-0296000000-3191fd25840f5e337f5d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-0920000000-11255dface1bb3faf598
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zpr-1591000000-9530f599763c2a164337
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08ml-4970000000-7ecd27cfa6ea478ce2a5
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]-174.95845
predicted
DeepCCS 1.0 (2019)
[M+H]+177.35402
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.44215
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52