DrugBank: 3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole (DB04480)

targets (1)

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

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

Not Available

Salts

Not Available

Brand names

Not Available

Brand mixtures

Not Available

Categories

Not Available

CAS number

Not Available

Weight

Average: 293.3381
Monoisotopic: 293.132825732

Chemical Formula

C₁₈H₁₆FN₃

InChI Key

InChIKey=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

Plain Text

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

Plain Text

Mass Spec

Not Available

Taxonomy

Kingdom

Not Available

Classes

Not Available

Substructures

Not Available

Pharmacology

Indication

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Not Available

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

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

Property	Value	Source
water solubility	8.69e-03 g/l	ALOGPS
logP	4.37	ALOGPS
logP	3.77	ChemAxon
logS	-4.5	ALOGPS
pKa (strongest basic)	1.81	ChemAxon
physiological charge	0	ChemAxon
hydrogen acceptor count	2	ChemAxon
hydrogen donor count	0	ChemAxon
polar surface area	30.71	ChemAxon
rotatable bond count	2	ChemAxon
refractivity	95.08	ChemAxon
polarizability	31.57	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
PubChem Compound	5287525
PubChem Substance	46504872
ChemSpider	4449885
HET	580

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1RW8

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. TGF-beta receptor type-1 Pharmacological action: unknown On ligand binding, forms a receptor complex consisting of two type II and two type I transmembrane serine/threonine kinases. Type II receptors phosphorylate and activate type I receptors which autophosphorylate, then bind and activate SMAD transcriptional regulators. Receptor for TGF-beta Organism class: human UniProt ID: P36897 Gene: TGFBR1 Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: 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

Targets

1. TGF-beta receptor type-1

Pharmacological action: unknown

On ligand binding, forms a receptor complex consisting of two type II and two type I transmembrane serine/threonine kinases. Type II receptors phosphorylate and activate type I receptors which autophosphorylate, then bind and activate SMAD transcriptional regulators. Receptor for TGF-beta

Organism class: human
UniProt ID: P36897 Link_out

Gene: TGFBR1 Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

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

Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:23