1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine

Identification

Name
1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine
Accession Number
DB08363
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 238.3275
Monoisotopic: 238.146998586
Chemical Formula
C16H18N2
InChI Key
LBPNOEAFWYTTEB-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCellular tumor antigen p53Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
4722579
PubChem Substance
99444834
ChemSpider
3909885
ChEMBL
CHEMBL1235116
HET
P83
PDB Entries
2vuk

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Carbazoles
Direct Parent
Carbazoles
Alternative Parents
N-alkylindoles / Indoles / Aralkylamines / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Carbazole / N-alkylindole / Indole / Aralkylamine / Substituted pyrrole / Benzenoid / Pyrrole / Heteroaromatic compound / Secondary amine / Secondary aliphatic amine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
TP53
Uniprot ID
P04637
Uniprot Name
Cellular tumor antigen p53
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 December 01, 2017 16:03