S544-1196 Screening compound: 6-(3-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl}-3-oxopropanesulfonyl)-1,2,3,4-tetrahydroquinolin-2-one

S544-1196 Screening compound: 6-(3-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl}-3-oxopropanesulfonyl)-1,2,3,4-tetrahydroquinolin-2-one
S544-1196 Screening compound: 6-(3-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl}-3-oxopropanesulfonyl)-1,2,3,4-tetrahydroquinolin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S544-1196
6-(3-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl}-3-oxopropanesulfonyl)-1,2,3,4-tetrahydroquinolin-2-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

S544-1196

Molecular Formula

C24H27FN2O5S (C24 H27 FN2 O5 S)

Compound Name

6-(3-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl}-3-oxopropanesulfonyl)-1,2,3,4-tetrahydroquinolin-2-one

IUPAC name

6-(3-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl}-3-oxopropanesulfonyl)-1234-tetrahydroquinolin-2-one

SMILES

O=C(CCS(c(cc1)cc(CC2)c1NC2=O)(=O)=O)N1CC(CCOc(cc2)ccc2F)CC1

InChI

InChI=1S/C24H27FN2O5S/c25-19-2-4-20(5-3-19)32-13-10-17-9-12-27(16-17)24(29)11-14-33(30,31)21-6-7-22-18(15-21)1-8-23(28)26-22/h2-7,15,17H,1,8-14,16H2,(H,26,28)/t17-/m0/s1

InChI Key

KINRRTBFOOORRD-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD31991278

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.357

Distribution Coefficient, logD

2.356

Water Solubility, LogSw

-2.99

Polar Surface Area

77.662

Acid Dissociation Constant (pKa)

10.36

Base Dissociation Constant (pKb)

-2.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.67

S544-1196 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Mimetics
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S544-1196 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S544-1196?
Check Price and Availability of S544-1196, 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 S544-1196 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S544-1196
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S544-1196
  • 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 S544-1196 available by request