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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine
Identification
- Name
- 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine
- Accession Number
- DB08398 (DB12735)
- Type
- Small Molecule
- Groups
- Investigational
- Description
PhIP (2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine) has been used in trials studying the basic science of Pancreas Cancer.
- Structure
- Synonyms
- 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine
- PhIP
- Categories
- UNII
- 909C6UN66T
- CAS number
- 105650-23-5
- Weight
- Average: 224.2612
Monoisotopic: 224.106196404 - Chemical Formula
- C13H12N4
- InChI Key
- UQVKZNNCIHJZLS-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
- IUPAC Name
- 1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine
- SMILES
- CN1C(N)=NC2=NC=C(C=C12)C1=CC=CC=C1
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UEstrogen receptor alpha Not Available Humans UNuclear receptor coactivator 2 Not Available Humans - 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
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0041008
- KEGG Compound
- C16038
- PubChem Compound
- 1530
- PubChem Substance
- 99444869
- ChemSpider
- 1476
- ChEBI
- 76290
- ChEMBL
- CHEMBL1213271
- HET
- PIQ
- Wikipedia
- 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine
- PDB Entries
- 1hz0 / 2qxm
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Withdrawn Basic Science Malignant Neoplasm of Pancreas 1
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 0.416 mg/mL ALOGPS logP 2.27 ALOGPS logP 2.09 ChemAxon logS -2.7 ALOGPS pKa (Strongest Basic) 5.43 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 56.73 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 68.59 m3·mol-1 ChemAxon Polarizability 24.68 Å3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.925 Caco-2 permeable + 0.8867 P-glycoprotein substrate Non-substrate 0.6643 P-glycoprotein inhibitor I Non-inhibitor 0.7789 P-glycoprotein inhibitor II Non-inhibitor 0.6297 Renal organic cation transporter Non-inhibitor 0.7021 CYP450 2C9 substrate Non-substrate 0.8413 CYP450 2D6 substrate Non-substrate 0.8509 CYP450 3A4 substrate Non-substrate 0.5971 CYP450 1A2 substrate Inhibitor 0.9493 CYP450 2C9 inhibitor Non-inhibitor 0.946 CYP450 2D6 inhibitor Inhibitor 0.7174 CYP450 2C19 inhibitor Inhibitor 0.5665 CYP450 3A4 inhibitor Inhibitor 0.5987 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.601 Ames test AMES toxic 0.883 Carcinogenicity Non-carcinogens 0.9431 Biodegradation Not ready biodegradable 0.9883 Rat acute toxicity 2.4617 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9194 hERG inhibition (predictor II) Non-inhibitor 0.5736
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Phenylpyridines
- Direct Parent
- Phenylpyridines
- Alternative Parents
- Imidazopyridines / N-substituted imidazoles / Benzene and substituted derivatives / Aminoimidazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- 3-phenylpyridine / Imidazopyridine / Aminoimidazole / Monocyclic benzene moiety / Benzenoid / N-substituted imidazole / Azole / Heteroaromatic compound / Imidazole / Azacycle
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- primary amino compound, imidazopyridine (CHEBI:76290)
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissu...
- Gene Name
- ESR1
- Uniprot ID
- P03372
- Uniprot Name
- Estrogen receptor
- Molecular Weight
- 66215.45 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transcription coactivator activity
- Specific Function
- Transcriptional coactivator for steroid receptors and nuclear receptors. Coactivator of the steroid binding domain (AF-2) but not of the modulating N-terminal domain (AF-1). Required with NCOA1 to ...
- Gene Name
- NCOA2
- Uniprot ID
- Q15596
- Uniprot Name
- Nuclear receptor coactivator 2
- Molecular Weight
- 159155.645 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 15:31 / Updated on December 02, 2019 08:10