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Identification
Name9-N-Phenylmethylamino-Tacrine
Accession NumberDB03672  (EXPT00297)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 288.3862
Monoisotopic: 288.16264865
Chemical FormulaC20H20N2
InChI KeyInChIKey=JYJAEHAURXXPSD-UHFFFAOYSA-N
InChI
InChI=1S/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22)
IUPAC Name
N-benzyl-1,2,3,4-tetrahydroacridin-9-amine
SMILES
C(NC1=C2C=CC=CC2=NC2=C1CCCC2)C1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassQuinolines and Derivatives
SubclassBenzoquinolines
Direct parentAcridines
Alternative parentsAminoquinolines and Derivatives; Aminopyridines and Derivatives; Benzene and Substituted Derivatives; Polyamines; Secondary Amines
Substituentsaminoquinoline; aminopyridine; benzene; pyridine; polyamine; secondary amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocyle which consists of two benzene rings joined by a pyridine ring.
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 + 0.9804
Blood Brain Barrier + 0.9776
Caco-2 permeable - 0.7058
P-glycoprotein substrate Non-substrate 0.5363
P-glycoprotein inhibitor I Non-inhibitor 0.7192
P-glycoprotein inhibitor II Inhibitor 0.5821
Renal organic cation transporter Inhibitor 0.6965
CYP450 2C9 substrate Non-substrate 0.8191
CYP450 2D6 substrate Non-substrate 0.6229
CYP450 3A4 substrate Non-substrate 0.6898
CYP450 1A2 substrate Inhibitor 0.9534
CYP450 2C9 substrate Non-inhibitor 0.782
CYP450 2D6 substrate Inhibitor 0.6709
CYP450 2C19 substrate Non-inhibitor 0.6319
CYP450 3A4 substrate Non-inhibitor 0.5153
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7137
Ames test AMES toxic 0.6851
Carcinogenicity Non-carcinogens 0.9369
Biodegradation Not ready biodegradable 0.9806
Rat acute toxicity 3.0127 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7997
hERG inhibition (predictor II) Inhibitor 0.6303
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.09e-03 g/lALOGPS
logP5.2ALOGPS
logP4.65ChemAxon
logS-5.4ALOGPS
pKa (strongest basic)8.87ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area24.92ChemAxon
rotatable bond count3ChemAxon
refractivity91.84ChemAxon
polarizability33.86ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound1933
PubChem Substance46508414
HET760
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Cholinesterase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cholinesterase P06276 Details

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
  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
  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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22