3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine
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Identification
- Generic Name
- 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine
- DrugBank Accession Number
- DB08537
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 380.241
Monoisotopic: 379.04325812 - Chemical Formula
- C18H14BrN5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 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. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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 / Imidazo[1,2-a]pyridines / Secondary alkylarylamines / Aralkylamines / Aminopyridines and derivatives / Pyrimidines and pyrimidine derivatives / N-substituted imidazoles / Benzene and substituted derivatives / Aryl bromides / Heteroaromatic compounds show 4 more
- Substituents
- 3-phenylpyridine / Amine / Aminopyridine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole / Benzenoid show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LZLKFNBMXXLTLX-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H14BrN5/c19-17-10-23-18-16(22-9-13-7-20-12-21-8-13)6-15(11-24(17)18)14-4-2-1-3-5-14/h1-8,10-12,22H,9H2
- IUPAC Name
- 3-bromo-6-phenyl-N-[(pyrimidin-5-yl)methyl]imidazo[1,2-a]pyridin-8-amine
- SMILES
- BrC1=CN=C2N1C=C(C=C2NCC1=CN=CN=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10249182
- PubChem Substance
- 99445008
- ChemSpider
- 8424669
- ZINC
- ZINC000003820146
- PDBe Ligand
- SCW
- PDB Entries
- 2r3l
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 0.00634 mg/mL ALOGPS logP 2.98 ALOGPS logP 2.15 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) 5.55 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.11 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 99.95 m3·mol-1 Chemaxon Polarizability 36.57 Å3 Chemaxon Number of Rings 4 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 + 0.9968 Blood Brain Barrier + 0.9555 Caco-2 permeable + 0.5623 P-glycoprotein substrate Non-substrate 0.6837 P-glycoprotein inhibitor I Non-inhibitor 0.7985 P-glycoprotein inhibitor II Inhibitor 0.898 Renal organic cation transporter Non-inhibitor 0.5284 CYP450 2C9 substrate Non-substrate 0.8754 CYP450 2D6 substrate Non-substrate 0.8408 CYP450 3A4 substrate Non-substrate 0.6002 CYP450 1A2 substrate Inhibitor 0.9715 CYP450 2C9 inhibitor Inhibitor 0.5668 CYP450 2D6 inhibitor Inhibitor 0.6953 CYP450 2C19 inhibitor Inhibitor 0.8827 CYP450 3A4 inhibitor Inhibitor 0.6937 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9595 Ames test AMES toxic 0.6034 Carcinogenicity Non-carcinogens 0.8432 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5455 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9295 hERG inhibition (predictor II) Inhibitor 0.546
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0w2c-5079000000-c4e692608098f822de2b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-d57f8ef20176dcf1e5eb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-8009000000-73ba60a69530b1683c9e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-327a15ee8c47e0374e70 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-5096000000-32784f0b326ea4dab9f9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0059000000-4e4ea93f6b65ad500b13 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9032000000-48edb4f096cbc74e2611 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.31075 predictedDeepCCS 1.0 (2019) [M+H]+ 166.66875 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.55077 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 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 21:32 / Updated at June 12, 2020 16:52