PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE
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Identification
- Generic Name
- PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE
- DrugBank Accession Number
- DB04607
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 461.321
Monoisotopic: 460.016366438 - Chemical Formula
- C20H14Cl2N4O3S
- 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 aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Aryl-phenylketones
- Alternative Parents
- Benzenesulfonamides / Benzenesulfonyl compounds / Imidazo[1,2-a]pyridines / Imidazopyridines / Pyridinecarboxylic acids and derivatives / Aniline and substituted anilines / Benzoyl derivatives / Dichlorobenzenes / Aryl chlorides / Organosulfonamides show 13 more
- Substituents
- 1,3-dichlorobenzene / Amine / Aminoimidazole / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Aryl-phenylketone / Azacycle show 32 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
- UQAWGIKJINAKIZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)
- IUPAC Name
- 4-{[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino}benzene-1-sulfonamide
- SMILES
- NS(=O)(=O)C1=CC=C(NC2=CN3C=C(C=CC3=N2)C(=O)C2=C(Cl)C=CC=C2Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5330608
- PubChem Substance
- 46506780
- ChemSpider
- 4487759
- BindingDB
- 6670
- ChEMBL
- CHEMBL182260
- ZINC
- ZINC000012504436
- PDBe Ligand
- 628
- PDB Entries
- 1ykr
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 0.000996 mg/mL ALOGPS logP 4.57 ALOGPS logP 4.07 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 10.75 Chemaxon pKa (Strongest Basic) 4.88 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 106.56 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 117.08 m3·mol-1 Chemaxon Polarizability 45.42 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 + 1.0 Blood Brain Barrier - 0.5409 Caco-2 permeable - 0.5673 P-glycoprotein substrate Non-substrate 0.8147 P-glycoprotein inhibitor I Non-inhibitor 0.8415 P-glycoprotein inhibitor II Inhibitor 0.568 Renal organic cation transporter Non-inhibitor 0.8289 CYP450 2C9 substrate Non-substrate 0.8137 CYP450 2D6 substrate Non-substrate 0.8392 CYP450 3A4 substrate Non-substrate 0.6564 CYP450 1A2 substrate Inhibitor 0.5052 CYP450 2C9 inhibitor Inhibitor 0.6045 CYP450 2D6 inhibitor Non-inhibitor 0.8329 CYP450 2C19 inhibitor Non-inhibitor 0.5943 CYP450 3A4 inhibitor Non-inhibitor 0.6002 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.702 Ames test Non AMES toxic 0.8213 Carcinogenicity Non-carcinogens 0.7567 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4611 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9398 hERG inhibition (predictor II) Non-inhibitor 0.8077
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0000900000-de1bce8c38c8c957c4e2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-e5b841b18bab8dd0fc5d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0000900000-afe87c79b7b9da8bf8f6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9010000000-2ce8508ef5932245448d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0294500000-60803867dab955c861af Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000200000-b46a3e1c14b888d5385f 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]- 195.56511 predictedDeepCCS 1.0 (2019) [M+H]+ 197.96066 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.89345 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 11, 2007 17:48 / Updated at June 12, 2020 16:52