Imazaquin

Identification

Generic Name
Imazaquin
DrugBank Accession Number
DB04582
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 311.3352
Monoisotopic: 311.126991425
Chemical Formula
C17H17N3O3
Synonyms
  • (R)-imazaquin

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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Quinoline carboxylic acids
Direct Parent
Quinoline carboxylic acids
Alternative Parents
Alpha amino acids and derivatives / Pyridinecarboxylic acids / Imidazolyl carboxylic acids and derivatives / Imidazolinones / Benzenoids / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids
show 6 more
Substituents
2-imidazoline / Alpha-amino acid or derivatives / Amidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboximidamide / Carboxylic acid / Carboxylic acid amidine
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8LZY7C31XA
CAS number
Not Available
InChI Key
CABMTIJINOIHOD-QGZVFWFLSA-N
InChI
InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1
IUPAC Name
2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid
SMILES
CC(C)[C@@]1(C)N=C(NC1=O)C1=NC2=CC=CC=C2C=C1C(O)=O

References

General References
Not Available
PubChem Compound
909781
PubChem Substance
46507198
ChemSpider
794975
ChEMBL
CHEMBL1229742
ZINC
ZINC000003851892
PDBe Ligand
1IQ
Wikipedia
Imazaquin
PDB Entries
1z8n

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 Solubility0.0604 mg/mLALOGPS
logP2.58ALOGPS
logP2.73Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.67Chemaxon
pKa (Strongest Basic)1.77Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area91.65 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity84.11 m3·mol-1Chemaxon
Polarizability32.67 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9852
Blood Brain Barrier-0.6016
Caco-2 permeable-0.6644
P-glycoprotein substrateSubstrate0.5743
P-glycoprotein inhibitor INon-inhibitor0.7119
P-glycoprotein inhibitor IINon-inhibitor0.6449
Renal organic cation transporterNon-inhibitor0.9145
CYP450 2C9 substrateNon-substrate0.6873
CYP450 2D6 substrateNon-substrate0.8009
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.5
CYP450 2C9 inhibitorNon-inhibitor0.606
CYP450 2D6 inhibitorNon-inhibitor0.8694
CYP450 2C19 inhibitorNon-inhibitor0.5
CYP450 3A4 inhibitorNon-inhibitor0.8287
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7318
Ames testNon AMES toxic0.721
CarcinogenicityNon-carcinogens0.7899
BiodegradationNot ready biodegradable1.0
Rat acute toxicity1.9143 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9989
hERG inhibition (predictor II)Non-inhibitor0.8674
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-MSsplash10-00kg-2190000000-23f31c3040e47457acb5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-0049000000-ca5a83d967938b73c661
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0029000000-d7f817f121064948c12b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-0269000000-cfa20f016dd75927c47f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0290000000-b2e17f49102ab70b74b5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fft-0920000000-bd0f0c2ce54941bcd180
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0390000000-38fbf0b9d587f566077c
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]-185.5237831
predicted
DarkChem Lite v0.1.0
[M-H]-175.49513
predicted
DeepCCS 1.0 (2019)
[M+H]+185.5663831
predicted
DarkChem Lite v0.1.0
[M+H]+177.85313
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.0492831
predicted
DarkChem Lite v0.1.0
[M+Na]+184.55733
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52