Aminoquinuride
Identification
- Name
- Aminoquinuride
- Accession Number
- DB04452
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Aminoquinuride (DB04452)
- Weight
- Average: 372.4231
Monoisotopic: 372.169859292 - Chemical Formula
- C21H20N6O
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism ULethal factor Not Available Bacillus anthracis - 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Aminoquinolines and derivatives
- Direct Parent
- 4-aminoquinolines
- Alternative Parents
- Methylpyridines / Aminopyridines and derivatives / Benzenoids / Heteroaromatic compounds / Ureas / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- 4-aminoquinoline / Amine / Aminopyridine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- 08T7936572
- CAS number
- 3811-56-1
- InChI Key
- HOUSDILKOJMENG-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)
- IUPAC Name
- 1,3-bis(4-amino-2-methylquinolin-6-yl)urea
- SMILES
- CC1=NC2=CC=C(NC(=O)NC3=CC4=C(C=C3)N=C(C)C=C4N)C=C2C(N)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 71166
- PubChem Substance
- 46506738
- ChemSpider
- 64306
- BindingDB
- 50444748
- 17747
- ChEMBL
- CHEMBL87223
- ZINC
- ZINC000022910880
- PDBe Ligand
- NSC
- PDB Entries
- 1pwp / 5cuq
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 0.0111 mg/mL ALOGPS logP 2.55 ALOGPS logP 2.04 ChemAxon logS -4.5 ALOGPS pKa (Strongest Acidic) 11.52 ChemAxon pKa (Strongest Basic) 9.07 ChemAxon Physiological Charge 2 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 118.95 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 112.48 m3·mol-1 ChemAxon Polarizability 39.98 Å3 ChemAxon Number of Rings 4 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 + 0.9841 Blood Brain Barrier + 0.9466 Caco-2 permeable - 0.5208 P-glycoprotein substrate Non-substrate 0.6476 P-glycoprotein inhibitor I Non-inhibitor 0.8745 P-glycoprotein inhibitor II Non-inhibitor 0.888 Renal organic cation transporter Non-inhibitor 0.8832 CYP450 2C9 substrate Non-substrate 0.7773 CYP450 2D6 substrate Non-substrate 0.7998 CYP450 3A4 substrate Non-substrate 0.6519 CYP450 1A2 substrate Non-inhibitor 0.8477 CYP450 2C9 inhibitor Non-inhibitor 0.948 CYP450 2D6 inhibitor Non-inhibitor 0.9405 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Non-inhibitor 0.8827 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6607 Ames test Non AMES toxic 0.8169 Carcinogenicity Non-carcinogens 0.9044 Biodegradation Not ready biodegradable 0.9956 Rat acute toxicity 2.4474 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9776 hERG inhibition (predictor II) Non-inhibitor 0.8072
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- Kind
- Protein
- Organism
- Bacillus anthracis
- Pharmacological action
- Unknown
- General Function
- Metallopeptidase activity
- Specific Function
- One of the three proteins composing the anthrax toxin, the agent which infects many mammalian species and that may cause death. LF is the lethal factor that, when associated with PA, causes death. ...
- Gene Name
- lef
- Uniprot ID
- P15917
- Uniprot Name
- Lethal factor
- Molecular Weight
- 93769.58 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52