S544-1089 Screening compound: 1-{3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl}-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butane-1,4-dione

S544-1089 Screening compound: 1-{3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl}-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butane-1,4-dione
S544-1089 Screening compound: 1-{3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl}-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butane-1,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S544-1089
1-{3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl}-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butane-1,4-dione

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

S544-1089

Molecular Formula

C24H26FN3O4 (C24 H26 FN3 O4)

Compound Name

1-{3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl}-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butane-1,4-dione

IUPAC name

1-{3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl}-4-(3-oxo-1234-tetrahydroquinoxalin-1-yl)butane-14-dione

SMILES

O=C(CCC(N(C1)c(cccc2)c2NC1=O)=O)N1CC(CCOc(cccc2)c2F)CC1

InChI

InChI=1S/C24H26FN3O4/c25-18-5-1-4-8-21(18)32-14-12-17-11-13-27(15-17)23(30)9-10-24(31)28-16-22(29)26-19-6-2-3-7-20(19)28/h1-8,17H,9-16H2,(H,26,29)/t17-/m1/s1

InChI Key

YFBNWBPVFWJLPJ-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD29011949

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.716

Distribution Coefficient, logD

2.715

Water Solubility, LogSw

-3.10

Polar Surface Area

63.782

Acid Dissociation Constant (pKa)

9.91

Base Dissociation Constant (pKb)

-0.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

S544-1089 in Drug Discovery

Included in Screening Libraries

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

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

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)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S544-1089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S544-1089?
Check Price and Availability of S544-1089, 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 S544-1089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S544-1089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S544-1089
  • 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 S544-1089 available by request