3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole

Identification

Name
3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole
Accession Number
DB04480  (EXPT00236)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 293.3381
Monoisotopic: 293.132825732
Chemical Formula
C18H16FN3
InChI Key
NBDZLUOYAAVYHF-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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTGF-beta receptor type-1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5287525
PubChem Substance
46504872
ChemSpider
4449885
BindingDB
50148669
ChEMBL
CHEMBL121790
HET
580
PDB Entries
1rw8

Clinical Trials

Clinical Trials
Not Available

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
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 RuleNoChemAxon
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 inhibitorInhibitor0.7367
CYP450 2D6 inhibitorNon-inhibitor0.9093
CYP450 2C19 inhibitorInhibitor0.8798
CYP450 3A4 inhibitorNon-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
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

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Pyrrolopyrazoles / Methylpyridines / Fluorobenzenes / Aryl fluorides / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides
show 1 more
Substituents
Phenylpyrazole / Pyrrolopyrazole / Fluorobenzene / Halobenzene / Methylpyridine / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Pyridine / Benzenoid
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. TGF-beta receptor type-1
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Type ii transforming growth factor beta receptor binding
Specific Function
Transmembrane serine/threonine kinase forming with the TGF-beta type II serine/threonine kinase receptor, TGFBR2, the non-promiscuous receptor for the TGF-beta cytokines TGFB1, TGFB2 and TGFB3. Tra...
Gene Name
TGFBR1
Uniprot ID
P36897
Uniprot Name
TGF-beta receptor type-1
Molecular Weight
55959.18 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 June 13, 2005 07:24 / Updated on December 01, 2017 15:28