S559-1110 Screening compound: 3-{1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl}-1-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

S559-1110 Screening compound: 3-{1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl}-1-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
S559-1110 Screening compound: 3-{1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl}-1-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S559-1110
3-{1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl}-1-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-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

S559-1110

Molecular Formula

C24H27FN4O3 (C24 H27 FN4 O3)

Compound Name

3-{1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl}-1-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

IUPAC name

3-{1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl}-1-methyl-4-(2-phenylethyl)-45-dihydro-1H-124-triazol-5-one

SMILES

CN1N=C(C(CC2)CCN2C(COc(cc2)ccc2F)=O)N(CCc2ccccc2)C1=O

InChI

InChI=1S/C24H27FN4O3/c1-27-24(31)29(16-11-18-5-3-2-4-6-18)23(26-27)19-12-14-28(15-13-19)22(30)17-32-21-9-7-20(25)8-10-21/h2-10,19H,11-17H2,1H3

InChI Key

LJSMCEBIRQGMMM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31960954

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.219

Distribution Coefficient, logD

3.219

Water Solubility, LogSw

-3.21

Polar Surface Area

55.695

Acid Dissociation Constant (pKa)

22.48

Base Dissociation Constant (pKb)

-2.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

S559-1110 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 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
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S559-1110 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S559-1110?
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What is the minimum amount of S559-1110 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S559-1110
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S559-1110
  • 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 S559-1110 available by request