S544-0427 Screening compound: 3-[2-(4-fluorophenoxy)ethyl]-1-(thiophene-3-carbonyl)pyrrolidine

S544-0427 Screening compound: 3-[2-(4-fluorophenoxy)ethyl]-1-(thiophene-3-carbonyl)pyrrolidine
S544-0427 Screening compound: 3-[2-(4-fluorophenoxy)ethyl]-1-(thiophene-3-carbonyl)pyrrolidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S544-0427
3-[2-(4-fluorophenoxy)ethyl]-1-(thiophene-3-carbonyl)pyrrolidine

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

S544-0427

Molecular Formula

C17H18FNO2S (C17 H18 FNO2 S)

Compound Name

3-[2-(4-fluorophenoxy)ethyl]-1-(thiophene-3-carbonyl)pyrrolidine

IUPAC name

3-[2-(4-fluorophenoxy)ethyl]-1-(thiophene-3-carbonyl)pyrrolidine

SMILES

O=C(c1cscc1)N1CC(CCOc(cc2)ccc2F)CC1

InChI

InChI=1S/C17H18FNO2S/c18-15-1-3-16(4-2-15)21-9-6-13-5-8-19(11-13)17(20)14-7-10-22-12-14/h1-4,7,10,12-13H,5-6,8-9,11H2/t13-/m0/s1

InChI Key

DXKBRQAZJOOHSH-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD31961783

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

319.4

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.612

Distribution Coefficient, logD

3.612

Water Solubility, LogSw

-3.65

Polar Surface Area

25.351

Acid Dissociation Constant (pKa)

25.36

Base Dissociation Constant (pKb)

-3.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.29

S544-0427 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S544-0427 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S544-0427?
Check Price and Availability of S544-0427, 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 S544-0427 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S544-0427
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S544-0427
  • 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 S544-0427 available by request