Identification
- Generic Name
- 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine
- DrugBank Accession Number
- DB08398
- Background
-
PhIP (2-Amino-1-methyl-6-phenylimidazo pyrid(4、5 b)ine) has been used in trials studying the basic science of Pancreas Cancer.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
-
Structure for 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine (DB08398)
- Weight
-
Average: 224.2612
Monoisotopic: 224.106196404 - Chemical Formula
- C13H12N4
- Synonyms
-
- 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine
- PhIP
Pharmacology
- Indication
-
Not Available
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-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - 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
- Adverse Effects
-
Improve decision support & research outcomesWith structured adverse effects data, including:blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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
Categories
- Drug Categories
- Chemical TaxonomyProvided byClassyfire
-
- 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/Amine/Aminoimidazole/Aromatic heteropolycyclic compound/Azacycle/Azole/Benzenoid/Heteroaromatic compound/Hydrocarbon derivative/Imidazole
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- primary amino compound, imidazopyridine (CHEBI:76290)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 909C6UN66T
- CAS number
- 105650-23-5
- 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
References
- 一般引用
- Not Available
- External Links
-
- Human Metabolome Database
- HMDB0041008
- KEGG Compound
- C16038
- PubChem Compound
- 1530
- PubChem Substance
- 99444869
- ChemSpider
- 1476
- ChEBI
- 76290
- ChEMBL
- CHEMBL1213271
- ZINC
- ZINC000001850101
- PDBe Ligand
- PIQ
- Wikipedia
- 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine
- PDB Entries
- 1hz0/2qxm
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count 1 Withdrawn Basic Science Pancreatic Cancer 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) 5.12 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规则 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
Targets
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- 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
- 分子量
- 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. [Article]
- 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
- 分子量
- 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. [Article]
Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52