S544-0466 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl}propan-1-one

S544-0466 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl}propan-1-one
S544-0466 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S544-0466
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl}propan-1-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S544-0466

Molecular Formula

C20H26FN3O2 (C20 H26 FN3 O2)

Compound Name

3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl}propan-1-one

IUPAC name

3-(35-dimethyl-1H-pyrazol-1-yl)-1-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl}propan-1-one

SMILES

Cc1cc(C)nn1CCC(N1CC(CCOc(cc2)ccc2F)CC1)=O

InChI

InChI=1S/C20H26FN3O2/c1-15-13-16(2)24(22-15)11-8-20(25)23-10-7-17(14-23)9-12-26-19-5-3-18(21)4-6-19/h3-6,13,17H,7-12,14H2,1-2H3/t17-/m1/s1

InChI Key

WVHDLAPABMJIKB-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD29014653

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.424

Distribution Coefficient, logD

2.424

Water Solubility, LogSw

-2.49

Polar Surface Area

37.790

Acid Dissociation Constant (pKa)

23.47

Base Dissociation Constant (pKb)

4.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S544-0466 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

GPCR Targeted Library (31838 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S544-0466 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S544-0466?
Check Price and Availability of S544-0466, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S544-0466 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S544-0466
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S544-0466
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S544-0466 available by request