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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassCarbazoles
Direct parentCarbazoles
Alternative parentsIndoles; Benzene and Substituted Derivatives; N-substituted Pyrroles; Dialkylamines; Polyamines
Substituentsindole; benzene; substituted pyrrole; n-substituted pyrrole; pyrrole; secondary amine; secondary aliphatic amine; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene 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 + 1.0
Blood Brain Barrier + 0.9891
Caco-2 permeable + 0.6285
P-glycoprotein substrate Substrate 0.5507
P-glycoprotein inhibitor I Non-inhibitor 0.828
P-glycoprotein inhibitor II Inhibitor 0.6245
Renal organic cation transporter Inhibitor 0.5545
CYP450 2C9 substrate Non-substrate 0.8225
CYP450 2D6 substrate Non-substrate 0.7443
CYP450 3A4 substrate Non-substrate 0.6042
CYP450 1A2 substrate Inhibitor 0.8602
CYP450 2C9 substrate Non-inhibitor 0.7349
CYP450 2D6 substrate Inhibitor 0.862
CYP450 2C19 substrate Inhibitor 0.6457
CYP450 3A4 substrate Inhibitor 0.5866
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8487
Ames test AMES toxic 0.7925
Carcinogenicity Non-carcinogens 0.8675
Biodegradation Not ready biodegradable 0.9426
Rat acute toxicity 2.9492 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.859
hERG inhibition (predictor II) Inhibitor 0.688
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0246ALOGPS
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 RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound4722579
PubChem Substance99444834
ChemSpider3909885
HETP83
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