Aminoquinuride
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Identification
- Generic Name
- Aminoquinuride
- DrugBank Accession Number
- DB04452
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 372.4231
Monoisotopic: 372.169859292 - Chemical Formula
- C21H20N6O
- Synonyms
- Aminoquinuride
Pharmacology
- Indication
Not Available
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- 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
- 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 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
- Affected organisms
- 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 splash10-00di-0109000000-263918fe3bc6fb94a873 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-0809000000-eaa69cb102697b0dc4f0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-0109000000-442bfa6b9bbb67a62e2b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0819000000-e95b530cb89fa59471c3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0902000000-650db66d5e41451cbfca Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0901000000-21dd3a8c6da1efcb6c9a 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]- 197.12833 predictedDeepCCS 1.0 (2019) [M+H]+ 199.48631 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.92862 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLethal factor
- 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. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51