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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy7-METHOXY-1-METHYL-9H-BETA-CARBOLINE
Identification
- Name
- 7-METHOXY-1-METHYL-9H-BETA-CARBOLINE
- Accession Number
- DB07919
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
Structure for 7-METHOXY-1-METHYL-9H-BETA-CARBOLINE (DB07919)
- Synonyms
- Not Available
- Categories
- Not Available
- UNII
- 4FHH5G48T7
- CAS number
- Not Available
- Weight
- Average: 212.2472
Monoisotopic: 212.094963016 - Chemical Formula
- C13H12N2O
- InChI Key
- BXNJHAXVSOCGBA-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
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Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UAmine oxidase [flavin-containing] A Not Available Humans - Absorption
- Not Available
- Volume of distribution
- Not Available
- Protein binding
- Not Available
- Metabolism
- 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
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0030311
- KEGG Compound
- C06538
- PubChem Compound
- 5280953
- PubChem Substance
- 99444390
- ChemSpider
- 4444445
- BindingDB
- 100152
- ChEBI
- 28121
- ChEMBL
- CHEMBL269538
- HET
- HRM
- PDB Entries
- 2z5x / 2z5y / 3anr / 5y86
Clinical Trials
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
Property Value Source Water Solubility 0.0613 mg/mL ALOGPS logP 3.05 ALOGPS logP 1.85 ChemAxon logS -3.5 ALOGPS pKa (Strongest Acidic) 13.54 ChemAxon pKa (Strongest Basic) 6.15 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 37.91 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 62.37 m3·mol-1 ChemAxon Polarizability 23.45 Å3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - 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 inhibitor Non-inhibitor 0.9481 CYP450 2D6 inhibitor Inhibitor 0.8932 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
- Kingdom
- Organic compounds
- Super Class
- Alkaloids and derivatives
- Class
- Harmala alkaloids
- Sub Class
- Not Available
- Direct Parent
- Harmala alkaloids
- Alternative Parents
- Beta carbolines / Indoles / Anisoles / Methylpyridines / Alkyl aryl ethers / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 1 more
- Substituents
- Harman / Beta-carboline / Pyridoindole / Indole / Indole or derivatives / Anisole / Methylpyridine / Alkyl aryl ether / Benzenoid / Pyridine show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- harmala alkaloid (CHEBI:28121) / Indole alkaloids (C06538) / an alkaloid (CPD-9940)
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serotonin binding
- Specific Function
- Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral...
- Gene Name
- MAOA
- Uniprot ID
- P21397
- Uniprot Name
- Amine oxidase [flavin-containing] A
- Molecular Weight
- 59681.27 Da
References
- 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 15:27 / Updated on November 02, 2018 06:40