N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine
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Identification
- Generic Name
- N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine
- DrugBank Accession Number
- DB08057
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 406.911
Monoisotopic: 406.167272473 - Chemical Formula
- C22H23ClN6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein kinase Lck 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 n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- N-arylpiperazines
- Alternative Parents
- Quinoxalines / Imidazo[1,5-a]pyrazines / Aniline and substituted anilines / Dialkylarylamines / Toluenes / Aminopyrazines / Chlorobenzenes / N-substituted imidazoles / Imidolactams / Aryl chlorides show 6 more
- Substituents
- Amine / Aminopyrazine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Chlorobenzene show 23 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
- VWJPPYCULHDHBB-HNNXBMFYSA-N
- InChI
- InChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/t15-/m0/s1
- IUPAC Name
- N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine
- SMILES
- [H][C@]1(C)CN(CCN1)C1=CC=C2N=C(NC3=C(C)C=CC=C3Cl)C3=CN=CN3C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937119
- PubChem Substance
- 99444528
- ChemSpider
- 25061091
- ZINC
- ZINC000039033598
- PDBe Ligand
- KSM
- PDB Entries
- 2zm4
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 0.00657 mg/mL ALOGPS logP 3.79 ALOGPS logP 3.74 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 14.32 Chemaxon pKa (Strongest Basic) 8.96 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.49 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 118.38 m3·mol-1 Chemaxon Polarizability 44.48 Å3 Chemaxon Number of Rings 5 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 + 0.8315 Caco-2 permeable - 0.5218 P-glycoprotein substrate Substrate 0.8437 P-glycoprotein inhibitor I Non-inhibitor 0.5098 P-glycoprotein inhibitor II Inhibitor 0.7332 Renal organic cation transporter Inhibitor 0.5996 CYP450 2C9 substrate Non-substrate 0.8071 CYP450 2D6 substrate Non-substrate 0.6414 CYP450 3A4 substrate Substrate 0.6246 CYP450 1A2 substrate Inhibitor 0.5686 CYP450 2C9 inhibitor Non-inhibitor 0.8617 CYP450 2D6 inhibitor Non-inhibitor 0.786 CYP450 2C19 inhibitor Non-inhibitor 0.6001 CYP450 3A4 inhibitor Inhibitor 0.6306 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6893 Ames test Non AMES toxic 0.7675 Carcinogenicity Non-carcinogens 0.8413 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7828 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7229 hERG inhibition (predictor II) Inhibitor 0.8608
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-ebc222527aa276dc6d40 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-9000500000-dfdb515cd19fe3095ea1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009700000-5813a37e8fba070ba669 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000100000-e69a189a11c96798bb5c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0229-1009000000-53afc8b3a822a84b1730 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9004000000-0442bef1fd61098641e7 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]- 192.67891 predictedDeepCCS 1.0 (2019) [M+H]+ 195.03688 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.29192 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTyrosine-protein kinase Lck
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sh2 domain binding
- Specific Function
- Non-receptor tyrosine-protein kinase that plays an essential role in the selection and maturation of developing T-cells in the thymus and in the function of mature T-cells. Plays a key role in T-ce...
- Gene Name
- LCK
- Uniprot ID
- P06239
- Uniprot Name
- Tyrosine-protein kinase Lck
- Molecular Weight
- 58000.15 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 21:28 / Updated at June 12, 2020 16:52