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Identification
Name3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole
Accession NumberDB04480  (EXPT00236)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 293.3381
Monoisotopic: 293.132825732
Chemical FormulaC18H16FN3
InChI KeyNBDZLUOYAAVYHF-UHFFFAOYSA-N
InChI
InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3
IUPAC Name
2-[3-(4-fluorophenyl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-2-yl]-6-methylpyridine
SMILES
CC1=NC(=CC=C1)C1=NN2CCCC2=C1C1=CC=C(F)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzoles
SubclassPyrazoles
Direct parentPhenylpyrazoles
Alternative parentsPyrrolopyrazoles; Fluorobenzenes; Pyridines and Derivatives; Aryl Fluorides; Pyrroles; Polyamines; Organofluorides
Substituentspyrrolopyrazole; fluorobenzene; aryl fluoride; benzene; pyridine; aryl halide; pyrrole; polyamine; organofluoride; organohalogen; organonitrogen compound
Classification descriptionThis compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
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 + 0.9555
Caco-2 permeable + 0.5897
P-glycoprotein substrate Substrate 0.5244
P-glycoprotein inhibitor I Inhibitor 0.6375
P-glycoprotein inhibitor II Non-inhibitor 0.6134
Renal organic cation transporter Inhibitor 0.6382
CYP450 2C9 substrate Non-substrate 0.8463
CYP450 2D6 substrate Non-substrate 0.7953
CYP450 3A4 substrate Substrate 0.613
CYP450 1A2 substrate Inhibitor 0.8682
CYP450 2C9 substrate Inhibitor 0.7367
CYP450 2D6 substrate Non-inhibitor 0.9093
CYP450 2C19 substrate Inhibitor 0.8798
CYP450 3A4 substrate Non-inhibitor 0.6005
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9173
Ames test Non AMES toxic 0.7519
Carcinogenicity Non-carcinogens 0.8631
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.4420 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8932
hERG inhibition (predictor II) Non-inhibitor 0.5126
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00869ALOGPS
logP4.37ALOGPS
logP3.77ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)1.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.71 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity95.08 m3·mol-1ChemAxon
Polarizability31.57 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5287525
PubChem Substance46504872
ChemSpider4449885
HET580
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. TGF-beta receptor type-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
TGF-beta receptor type-1 P36897 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:24