S689-0058 Screening compound: 1-{1-[2-(4-fluorophenoxy)acetyl]-3-azetanyl}-4-(morpholinocarbonyl)-2-pyrrolidinone

S689-0058 Screening compound: 1-{1-[2-(4-fluorophenoxy)acetyl]-3-azetanyl}-4-(morpholinocarbonyl)-2-pyrrolidinone
S689-0058 Screening compound: 1-{1-[2-(4-fluorophenoxy)acetyl]-3-azetanyl}-4-(morpholinocarbonyl)-2-pyrrolidinone alternative view

Chemical Structure Depiction of ChemDiv screening compound S689-0058
1-{1-[2-(4-fluorophenoxy)acetyl]-3-azetanyl}-4-(morpholinocarbonyl)-2-pyrrolidinone

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

S689-0058

Molecular Formula

C20H24FN3O5 (C20 H24 FN3 O5)

Compound Name

1-{1-[2-(4-fluorophenoxy)acetyl]-3-azetanyl}-4-(morpholinocarbonyl)-2-pyrrolidinone

IUPAC name

1-{1-[2-(4-fluorophenoxy)acetyl]azetidin-3-yl}-4-(morpholine-4-carbonyl)pyrrolidin-2-one

SMILES

O=C(COc(cc1)ccc1F)N(C1)CC1N(CC(C1)C(N2CCOCC2)=O)C1=O

InChI

InChI=1S/C20H24FN3O5/c21-15-1-3-17(4-2-15)29-13-19(26)23-11-16(12-23)24-10-14(9-18(24)25)20(27)22-5-7-28-8-6-22/h1-4,14,16H,5-13H2/t14-/m1/s1

InChI Key

DKNJHIRUJNJCMB-CQSZACIVSA-N

MDL Number (MFCD)

MFCD31996112

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.494

Distribution Coefficient, logD

-0.494

Water Solubility, LogSw

-1.20

Polar Surface Area

65.004

Acid Dissociation Constant (pKa)

16.22

Base Dissociation Constant (pKb)

5.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.00

S689-0058 in Drug Discovery

Included in Screening Libraries

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)

Soluble Diversity Library (15920 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S689-0058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S689-0058?
Check Price and Availability of S689-0058, 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 S689-0058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S689-0058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S689-0058
  • 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 S689-0058 available by request