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Identification
Name7-METHOXY-1-METHYL-9H-BETA-CARBOLINE
Accession NumberDB07919
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 212.2472
Monoisotopic: 212.094963016
Chemical FormulaC13H12N2O
InChI KeyBXNJHAXVSOCGBA-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
IUPAC Name
7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
SMILES
COC1=CC=C2C(NC3=C2C=CN=C3C)=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassAlkaloids and Derivatives
ClassHarmala Alkaloids
SubclassNot Available
Direct parentHarmala Alkaloids
Alternative parentsBeta Carbolines; Indoles; Anisoles; Alkyl Aryl Ethers; Pyridines and Derivatives; Pyrroles; Polyamines
Substituentsindole; indole or derivative; phenol ether; anisole; alkyl aryl ether; pyridine; benzene; pyrrole; polyamine; ether; organonitrogen compound
Classification descriptionThis compound belongs to the harmala alkaloids. These are compounds whose structure is based on harmaline, harmine, harmalol, harman or a derivative of those parents.
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 + 0.997
Blood Brain Barrier + 0.9854
Caco-2 permeable - 0.8957
P-glycoprotein substrate Non-substrate 0.5688
P-glycoprotein inhibitor I Non-inhibitor 0.7264
P-glycoprotein inhibitor II Non-inhibitor 0.8251
Renal organic cation transporter Non-inhibitor 0.6919
CYP450 2C9 substrate Non-substrate 0.8379
CYP450 2D6 substrate Non-substrate 0.6556
CYP450 3A4 substrate Non-substrate 0.5656
CYP450 1A2 substrate Inhibitor 0.9629
CYP450 2C9 substrate Non-inhibitor 0.9481
CYP450 2D6 substrate Inhibitor 0.8932
CYP450 2C19 substrate Non-inhibitor 0.9026
CYP450 3A4 substrate Inhibitor 0.6929
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6307
Ames test AMES toxic 0.9162
Carcinogenicity Non-carcinogens 0.9682
Biodegradation Not ready biodegradable 0.9949
Rat acute toxicity 2.0878 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8598
hERG inhibition (predictor II) Non-inhibitor 0.7301
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.13e-02 g/lALOGPS
logP3.05ALOGPS
logP1.85ChemAxon
logS-3.5ALOGPS
pKa (strongest acidic)13.54ChemAxon
pKa (strongest basic)6.15ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area37.91ChemAxon
rotatable bond count1ChemAxon
refractivity62.37ChemAxon
polarizability23.45ChemAxon
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 Compound5280953
PubChem Substance99444390
ChemSpider4444445
HETHRM
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Amine oxidase [flavin-containing] A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Amine oxidase [flavin-containing] A P21397 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

Comments
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Drug created on September 15, 2010 15:27 / Updated on September 16, 2013 18:07