Identification
- Generic Name
- N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
- DrugBank Accession Number
- DB08055
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine (DB08055)
- Weight
- Average: 320.776
Monoisotopic: 320.082874143 - Chemical Formula
- C18H13ClN4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & 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 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.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 imidazo[1,5-a]pyrazines. These are aromatic heteropolycyclic compounds containing an imidazole ring fused to and sharing one nitrogen with a pyrazine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazo[1,5-a]pyrazines
- Sub Class
- Not Available
- Direct Parent
- Imidazo[1,5-a]pyrazines
- Alternative Parents
- Aniline and substituted anilines / Chlorobenzenes / Aminopyrazines / N-substituted imidazoles / Imidolactams / Aryl chlorides / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds show 2 more
- Substituents
- Amine / Aminopyrazine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Chlorobenzene 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
- NNBICZMPIJMWGC-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)
- IUPAC Name
- N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
- SMILES
- ClC1=C(NC2=NC=C(N3C=NC=C23)C2=CC=CC=C2)C=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44563262
- PubChem Substance
- 99444526
- ChemSpider
- 23332732
- BindingDB
- 50246553
- ChEMBL
- CHEMBL462228
- ZINC
- ZINC000039033939
- PDBe Ligand
- KSF
- PDB Entries
- 2zm1
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 0.00342 mg/mL ALOGPS logP 3.89 ALOGPS logP 3.4 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 13.77 Chemaxon pKa (Strongest Basic) 6.33 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 42.22 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 92.8 m3·mol-1 Chemaxon Polarizability 33.52 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 + 0.9264 Caco-2 permeable + 0.7341 P-glycoprotein substrate Non-substrate 0.7545 P-glycoprotein inhibitor I Non-inhibitor 0.7463 P-glycoprotein inhibitor II Inhibitor 0.7788 Renal organic cation transporter Non-inhibitor 0.7095 CYP450 2C9 substrate Non-substrate 0.8323 CYP450 2D6 substrate Non-substrate 0.9098 CYP450 3A4 substrate Non-substrate 0.5507 CYP450 1A2 substrate Inhibitor 0.914 CYP450 2C9 inhibitor Non-inhibitor 0.6943 CYP450 2D6 inhibitor Inhibitor 0.6579 CYP450 2C19 inhibitor Inhibitor 0.9013 CYP450 3A4 inhibitor Inhibitor 0.7573 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9607 Ames test AMES toxic 0.7171 Carcinogenicity Non-carcinogens 0.8594 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5290 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9461 hERG inhibition (predictor II) Non-inhibitor 0.5975
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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