IMAZAQUIN

Identification

Name
IMAZAQUIN
Accession Number
DB04582
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
8LZY7C31XA
CAS number
Not Available
Weight
Average: 311.3352
Monoisotopic: 311.126991425
Chemical Formula
C17H17N3O3
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
909781
PubChem Substance
46507198
ChemSpider
794975
ChEMBL
CHEMBL1229742
HET
1IQ
PDB Entries
1z8n

Clinical Trials

Clinical Trials
Not Available

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
Polarizability32.82 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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Quinoline-3-carboxylic acid / Alpha-amino acid or derivatives / Pyridine carboxylic acid / Pyridine carboxylic acid or derivatives / Imidazolyl carboxylic acid derivative / Imidazolinone / Pyridine / Benzenoid / 2-imidazoline / Heteroaromatic compound
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on September 11, 2007 11:48 / Updated on November 02, 2018 06:01