S585-1071 Screening compound: 1-{3-[1-(ethanesulfonyl)piperidin-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(2-fluorophenyl)ethan-1-one

S585-1071 Screening compound: 1-{3-[1-(ethanesulfonyl)piperidin-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(2-fluorophenyl)ethan-1-one
S585-1071 Screening compound: 1-{3-[1-(ethanesulfonyl)piperidin-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(2-fluorophenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S585-1071
1-{3-[1-(ethanesulfonyl)piperidin-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(2-fluorophenyl)ethan-1-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

S585-1071

Molecular Formula

C20H26FN5O3S (C20 H26 FN5 O3 S)

Compound Name

1-{3-[1-(ethanesulfonyl)piperidin-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(2-fluorophenyl)ethan-1-one

IUPAC name

1-{3-[1-(ethanesulfonyl)piperidin-3-yl]-5H6H7H8H-[124]triazolo[43-a]pyrazin-7-yl}-2-(2-fluorophenyl)ethan-1-one

SMILES

CCS(N(CCC1)CC1c1nnc(C2)n1CCN2C(Cc(cccc1)c1F)=O)(=O)=O

InChI

InChI=1S/C20H26FN5O3S/c1-2-30(28,29)25-9-5-7-16(13-25)20-23-22-18-14-24(10-11-26(18)20)19(27)12-15-6-3-4-8-17(15)21/h3-4,6,8,16H,2,5,7,9-14H2,1H3/t16-/m0/s1

InChI Key

CXCXOTWSHYOJKY-INIZCTEOSA-N

MDL Number (MFCD)

MFCD31953649

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.146

Distribution Coefficient, logD

1.146

Water Solubility, LogSw

-2.26

Polar Surface Area

72.604

Acid Dissociation Constant (pKa)

17.63

Base Dissociation Constant (pKb)

5.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.00

S585-1071 in Drug Discovery

Included in Screening Libraries

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)

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 S585-1071 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S585-1071?
Check Price and Availability of S585-1071, 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 S585-1071 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S585-1071
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S585-1071
  • 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 S585-1071 available by request