CHIR-124
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Identification
- Generic Name
- CHIR-124
- DrugBank Accession Number
- DB06852
- Background
CHIR-124 is a potent inhibitor of Chk1 that potentiates the cytotoxicity of topoisomerase I poisons in vitro and in vivo.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 419.907
Monoisotopic: 419.151288058 - Chemical Formula
- C23H22ClN5O
- Synonyms
- Not Available
- External IDs
- CHIR-124
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase Chk1 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Quinolones and derivatives
- Direct Parent
- Hydroquinolones
- Alternative Parents
- 4-aminoquinolines / Chloroquinolines / Hydroquinolines / Benzimidazoles / Quinuclidines / Aminopiperidines / Secondary alkylarylamines / Pyridinones / Aminopyridines and derivatives / Aryl chlorides show 12 more
- Substituents
- 3-aminopiperidine / 4-aminoquinoline / Amine / Aminopyridine / Aminoquinoline / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5K64W8EU3E
- CAS number
- 405168-58-3
- InChI Key
- MOVBBVMDHIRCTG-LJQANCHMSA-N
- InChI
- InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1
- IUPAC Name
- 4-{[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino}-3-(1H-1,3-benzodiazol-2-yl)-6-chloro-1,2-dihydroquinolin-2-one
- SMILES
- ClC1=CC2=C(NC(=O)C(C3=NC4=CC=CC=C4N3)=C2N[C@@H]2CN3CCC2CC3)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11502647
- PubChem Substance
- 99443323
- ChemSpider
- 23270845
- BindingDB
- 50185219
- ChEMBL
- CHEMBL377312
- ZINC
- ZINC000033295958
- PDBe Ligand
- 12C
- PDB Entries
- 2gdo
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 0.0266 mg/mL ALOGPS logP 3.74 ALOGPS logP 2.62 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 7.95 Chemaxon pKa (Strongest Basic) 7.48 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 73.05 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 119.22 m3·mol-1 Chemaxon Polarizability 44.27 Å3 Chemaxon Number of Rings 6 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 + 0.9952 Blood Brain Barrier + 0.7625 Caco-2 permeable - 0.5993 P-glycoprotein substrate Substrate 0.7229 P-glycoprotein inhibitor I Inhibitor 0.6826 P-glycoprotein inhibitor II Inhibitor 0.7397 Renal organic cation transporter Inhibitor 0.5517 CYP450 2C9 substrate Non-substrate 0.8137 CYP450 2D6 substrate Non-substrate 0.6135 CYP450 3A4 substrate Substrate 0.7138 CYP450 1A2 substrate Inhibitor 0.8026 CYP450 2C9 inhibitor Inhibitor 0.7338 CYP450 2D6 inhibitor Non-inhibitor 0.5696 CYP450 2C19 inhibitor Inhibitor 0.8694 CYP450 3A4 inhibitor Inhibitor 0.5428 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.921 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.8925 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7326 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8178 hERG inhibition (predictor II) Inhibitor 0.8659
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-dd63e69bd701823fc2c3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-2000900000-7edcedcda193d15bb49f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-b94baaafb187ff31684c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9002200000-9afb01c62a0eaac8d65a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-016r-0394200000-cfa6a8b3f10dde1ac405 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9300000000-4dfd7603e991f9fe91bb 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]- 198.99364 predictedDeepCCS 1.0 (2019) [M+H]+ 201.38918 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.3025 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase Chk1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
- Gene Name
- CHEK1
- Uniprot ID
- O14757
- Uniprot Name
- Serine/threonine-protein kinase Chk1
- Molecular Weight
- 54433.115 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 21:17 / Updated at June 12, 2020 16:52