You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE
Accession NumberDB07364
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 267.3257
Monoisotopic: 267.137162181
Chemical FormulaC16H17N3O
InChI KeyPRIGRJPRGZCFAS-UHFFFAOYSA-N
InChI
InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)
IUPAC Name
4-{7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol
SMILES
CCCCC1=C(NC2=NC=CN=C12)C1=CC=C(O)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyrroles
SubclassSubstituted Pyrroles
Direct parentPhenylpyrroles
Alternative parentsPyrrolopyrazines; Phenols and Derivatives; Pyrazines; Polyamines; Enols
Substituentspyrrolopyrazine; phenol derivative; benzene; pyrazine; enol; polyamine; organonitrogen compound
Classification descriptionThis compound belongs to the phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.8593
Caco-2 permeable - 0.6426
P-glycoprotein substrate Substrate 0.72
P-glycoprotein inhibitor I Non-inhibitor 0.9245
P-glycoprotein inhibitor II Non-inhibitor 0.6801
Renal organic cation transporter Non-inhibitor 0.7496
CYP450 2C9 substrate Non-substrate 0.7311
CYP450 2D6 substrate Non-substrate 0.771
CYP450 3A4 substrate Non-substrate 0.6061
CYP450 1A2 substrate Inhibitor 0.8898
CYP450 2C9 substrate Inhibitor 0.6109
CYP450 2D6 substrate Inhibitor 0.5705
CYP450 2C19 substrate Inhibitor 0.6297
CYP450 3A4 substrate Non-inhibitor 0.6126
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9038
Ames test Non AMES toxic 0.5106
Carcinogenicity Non-carcinogens 0.9536
Biodegradation Not ready biodegradable 0.9944
Rat acute toxicity 2.7682 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9067
hERG inhibition (predictor II) Non-inhibitor 0.7338
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0361ALOGPS
logP3.35ALOGPS
logP3.5ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.03ChemAxon
pKa (Strongest Basic)2.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.8 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity78.25 m3·mol-1ChemAxon
Polarizability30.03 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5326843
PubChem Substance99443835
ChemSpider20120246
HETALH
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Cyclin-dependent kinase 5

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cyclin-dependent kinase 5 Q00535 Details

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

2. Cyclin-dependent kinase 5 activator 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cyclin-dependent kinase 5 activator 1 Q15078 Details

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

Comments
comments powered by Disqus
Drug created on September 15, 2010 15:20 / Updated on September 16, 2013 18:06