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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Pyrrolopyrazole
  • Methylpyridine
  • Halobenzene
  • Fluorobenzene
  • Benzenoid
  • Pyridine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9555
Caco-2 permeable+0.5897
P-glycoprotein substrateSubstrate0.5244
P-glycoprotein inhibitor IInhibitor0.6375
P-glycoprotein inhibitor IINon-inhibitor0.6134
Renal organic cation transporterInhibitor0.6382
CYP450 2C9 substrateNon-substrate0.8463
CYP450 2D6 substrateNon-substrate0.7953
CYP450 3A4 substrateSubstrate0.613
CYP450 1A2 substrateInhibitor0.8682
CYP450 2C9 substrateInhibitor0.7367
CYP450 2D6 substrateNon-inhibitor0.9093
CYP450 2C19 substrateInhibitor0.8798
CYP450 3A4 substrateNon-inhibitor0.6005
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9173
Ames testNon AMES toxic0.7519
CarcinogenicityNon-carcinogens0.8631
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4420 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8932
hERG inhibition (predictor II)Non-inhibitor0.5126
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00869 mg/mLALOGPS
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 RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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