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Identification
Name1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine
Accession NumberDB08363
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 238.3275
Monoisotopic: 238.146998586
Chemical FormulaC16H18N2
InChI KeyLBPNOEAFWYTTEB-UHFFFAOYSA-N
InChI
InChI=1S/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3
IUPAC Name
[(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine
SMILES
CCN1C2=CC=C(CNC)C=C2C2=C1C=CC=C2
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Indole
  • Benzylamine
  • Aralkylamine
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9891
Caco-2 permeable+0.6285
P-glycoprotein substrateSubstrate0.5507
P-glycoprotein inhibitor INon-inhibitor0.828
P-glycoprotein inhibitor IIInhibitor0.6245
Renal organic cation transporterInhibitor0.5545
CYP450 2C9 substrateNon-substrate0.8225
CYP450 2D6 substrateNon-substrate0.7443
CYP450 3A4 substrateNon-substrate0.6042
CYP450 1A2 substrateInhibitor0.8602
CYP450 2C9 substrateNon-inhibitor0.7349
CYP450 2D6 substrateInhibitor0.862
CYP450 2C19 substrateInhibitor0.6457
CYP450 3A4 substrateInhibitor0.5866
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8487
Ames testAMES toxic0.7925
CarcinogenicityNon-carcinogens0.8675
BiodegradationNot ready biodegradable0.9426
Rat acute toxicity2.9492 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.859
hERG inhibition (predictor II)Inhibitor0.688
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0246 mg/mLALOGPS
logP3.72ALOGPS
logP3.23ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)9.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area16.96 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity76.37 m3·mol-1ChemAxon
Polarizability28.69 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Cellular tumor antigen p53

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cellular tumor antigen p53 P04637 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

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Drug created on September 15, 2010 15:31 / Updated on September 16, 2013 18:09