Imazaquin
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 909781
- PubChem Substance
- 46507198
- ChemSpider
- 794975
- ChEMBL
- CHEMBL1229742
- ZINC
- ZINC000003851892
- PDBe Ligand
- 1IQ
- Wikipedia
- Imazaquin
- PDB Entries
- 1z8n
Clinical Trials
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
Property Value Source Water Solubility 0.0604 mg/mL ALOGPS logP 2.58 ALOGPS logP 2.73 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 3.67 Chemaxon pKa (Strongest Basic) 1.77 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 91.65 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 84.11 m3·mol-1 Chemaxon Polarizability 32.67 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9852 Blood Brain Barrier - 0.6016 Caco-2 permeable - 0.6644 P-glycoprotein substrate Substrate 0.5743 P-glycoprotein inhibitor I Non-inhibitor 0.7119 P-glycoprotein inhibitor II Non-inhibitor 0.6449 Renal organic cation transporter Non-inhibitor 0.9145 CYP450 2C9 substrate Non-substrate 0.6873 CYP450 2D6 substrate Non-substrate 0.8009 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.5 CYP450 2C9 inhibitor Non-inhibitor 0.606 CYP450 2D6 inhibitor Non-inhibitor 0.8694 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Non-inhibitor 0.8287 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7318 Ames test Non AMES toxic 0.721 Carcinogenicity Non-carcinogens 0.7899 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 1.9143 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9989 hERG inhibition (predictor II) Non-inhibitor 0.8674
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00kg-2190000000-23f31c3040e47457acb5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-0049000000-ca5a83d967938b73c661 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0029000000-d7f817f121064948c12b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-0269000000-cfa20f016dd75927c47f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0290000000-b2e17f49102ab70b74b5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fft-0920000000-bd0f0c2ce54941bcd180 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0390000000-38fbf0b9d587f566077c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.5237831 predictedDarkChem Lite v0.1.0 [M-H]- 175.49513 predictedDeepCCS 1.0 (2019) [M+H]+ 185.5663831 predictedDarkChem Lite v0.1.0 [M+H]+ 177.85313 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.0492831 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.55733 predictedDeepCCS 1.0 (2019)
Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52