N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine

Identification

Name
N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
Accession Number
DB08055
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 320.776
Monoisotopic: 320.082874143
Chemical Formula
C18H13ClN4
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase LckNot AvailableHumans
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

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
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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

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
PubChem Compound
44563262
PubChem Substance
99444526
ChemSpider
23332732
BindingDB
50246553
ChEMBL
CHEMBL462228
ZINC
ZINC000039033939
PDBe Ligand
KSF
PDB Entries
2zm1

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
logP3.4ChemAxon
pKa (Strongest Acidic)13.8ChemAxon
pKa (Strongest Basic)6.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.22 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity92.8 m3·mol-1ChemAxon
Polarizability33.52 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9968
Blood Brain Barrier+0.9264
Caco-2 permeable+0.7341
P-glycoprotein substrateNon-substrate0.7545
P-glycoprotein inhibitor INon-inhibitor0.7463
P-glycoprotein inhibitor IIInhibitor0.7788
Renal organic cation transporterNon-inhibitor0.7095
CYP450 2C9 substrateNon-substrate0.8323
CYP450 2D6 substrateNon-substrate0.9098
CYP450 3A4 substrateNon-substrate0.5507
CYP450 1A2 substrateInhibitor0.914
CYP450 2C9 inhibitorNon-inhibitor0.6943
CYP450 2D6 inhibitorInhibitor0.6579
CYP450 2C19 inhibitorInhibitor0.9013
CYP450 3A4 inhibitorInhibitor0.7573
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9607
Ames testAMES toxic0.7171
CarcinogenicityNon-carcinogens0.8594
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5290 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9461
hERG inhibition (predictor II)Non-inhibitor0.5975
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:28 / Updated on June 12, 2020 10:52

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