Identification
Name1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine
Accession NumberDB08363
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot 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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cellular tumor antigen p53ProteinunknownNot AvailableHumanP04637 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
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 RuleNoChemAxon
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 inhibitorNon-inhibitor0.7349
CYP450 2D6 inhibitorInhibitor0.862
CYP450 2C19 inhibitorInhibitor0.6457
CYP450 3A4 inhibitorInhibitor0.5866
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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassIndoles and derivatives
Direct ParentCarbazoles
Alternative ParentsN-alkylindoles / Indoles / Aralkylamines / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
SubstituentsCarbazole / N-alkylindole / Indole / Aralkylamine / Substituted pyrrole / Benzenoid / Pyrrole / Heteroaromatic compound / Secondary amine / Secondary aliphatic amine
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Not Available
Specific Function:
Not Available
Gene Name:
TP53
Uniprot ID:
P04637
Molecular Weight:
43652.79 Da
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:10592235 ]
Drug created on September 15, 2010 15:31 / Updated on June 11, 2017 21:16