Aminoquinuride

Identification

Name
Aminoquinuride
Accession Number
DB04452  (EXPT02388)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
08T7936572
CAS number
3811-56-1
Weight
Average: 372.4231
Monoisotopic: 372.169859292
Chemical Formula
C21H20N6O
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULethal factorNot AvailableBacillus 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
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
71166
PubChem Substance
46506738
ChemSpider
64306
BindingDB
50444748
ChEMBL
CHEMBL87223
HET
NSC
PDB Entries
1pwp / 5cuq

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 Solubility0.0111 mg/mLALOGPS
logP2.55ALOGPS
logP2.04ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.52ChemAxon
pKa (Strongest Basic)9.07ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.95 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity112.48 m3·mol-1ChemAxon
Polarizability39.98 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9841
Blood Brain Barrier+0.9466
Caco-2 permeable-0.5208
P-glycoprotein substrateNon-substrate0.6476
P-glycoprotein inhibitor INon-inhibitor0.8745
P-glycoprotein inhibitor IINon-inhibitor0.888
Renal organic cation transporterNon-inhibitor0.8832
CYP450 2C9 substrateNon-substrate0.7773
CYP450 2D6 substrateNon-substrate0.7998
CYP450 3A4 substrateNon-substrate0.6519
CYP450 1A2 substrateNon-inhibitor0.8477
CYP450 2C9 inhibitorNon-inhibitor0.948
CYP450 2D6 inhibitorNon-inhibitor0.9405
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.8827
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6607
Ames testNon AMES toxic0.8169
CarcinogenicityNon-carcinogens0.9044
BiodegradationNot ready biodegradable0.9956
Rat acute toxicity2.4474 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9776
hERG inhibition (predictor II)Non-inhibitor0.8072
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 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 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 / Aminopyridine / Methylpyridine / Pyridine / Benzenoid / Heteroaromatic compound / Carbonic acid derivative / Urea / Azacycle / Amine
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
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
  1. 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]
  2. 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]
  3. 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 December 01, 2017 15:28