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Identification
NameHuperaine A
Accession NumberDB01928  (EXPT01795)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 242.3162
Monoisotopic: 242.141913208
Chemical FormulaC15H18N2O
InChI KeyZRJBHWIHUMBLCN-YQEJDHNASA-N
InChI
InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
IUPAC Name
(1R,9R,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one
SMILES
[H][C@@]12CC3=C(C=CC(=O)N3)[C@@](N)(CC(C)=C1)\C2=C\C
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassQuinolines and Derivatives
SubclassQuinolones and Derivatives
Direct parentQuinolones and Derivatives
Alternative parentsPyridinones; Polyamines; Monoalkylamines
Substituentspyridinone; pyridine; polyamine; amine; primary amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the quinolones and derivatives. These are compounds containing a quinoline moiety which bears a ketone group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9809
Blood Brain Barrier + 0.9053
Caco-2 permeable + 0.5
P-glycoprotein substrate Substrate 0.6843
P-glycoprotein inhibitor I Non-inhibitor 0.7767
P-glycoprotein inhibitor II Non-inhibitor 0.7828
Renal organic cation transporter Non-inhibitor 0.82
CYP450 2C9 substrate Non-substrate 0.8177
CYP450 2D6 substrate Non-substrate 0.8258
CYP450 3A4 substrate Substrate 0.6804
CYP450 1A2 substrate Inhibitor 0.5759
CYP450 2C9 substrate Inhibitor 0.6166
CYP450 2D6 substrate Non-inhibitor 0.7873
CYP450 2C19 substrate Inhibitor 0.5397
CYP450 3A4 substrate Non-inhibitor 0.831
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8312
Ames test Non AMES toxic 0.6062
Carcinogenicity Non-carcinogens 0.9234
Biodegradation Not ready biodegradable 0.9967
Rat acute toxicity 3.5096 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.993
hERG inhibition (predictor II) Non-inhibitor 0.6042
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.166ALOGPS
logP1.78ALOGPS
logP0.62ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.11ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area55.12 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity75.79 m3·mol-1ChemAxon
Polarizability26.87 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound854026
PubChem Substance46507021
ChemSpider16736021
HETHUP
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Acetylcholinesterase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Acetylcholinesterase P22303 Details

References:

  1. 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

Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16