S586-1021 Screening compound: N~1~-benzyl-3-{5-[2-(4-fluorophenoxy)acetyl]-4,5,6,7-tetrahydro[1,2,3]triazolo[1,5-a]pyrazin-3-yl}propanamide

S586-1021 Screening compound: N~1~-benzyl-3-{5-[2-(4-fluorophenoxy)acetyl]-4,5,6,7-tetrahydro[1,2,3]triazolo[1,5-a]pyrazin-3-yl}propanamide
S586-1021 Screening compound: N~1~-benzyl-3-{5-[2-(4-fluorophenoxy)acetyl]-4,5,6,7-tetrahydro[1,2,3]triazolo[1,5-a]pyrazin-3-yl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S586-1021
N~1~-benzyl-3-{5-[2-(4-fluorophenoxy)acetyl]-4,5,6,7-tetrahydro[1,2,3]triazolo[1,5-a]pyrazin-3-yl}propanamide

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

S586-1021

Molecular Formula

C23H24FN5O3 (C23 H24 FN5 O3)

Compound Name

N~1~-benzyl-3-{5-[2-(4-fluorophenoxy)acetyl]-4,5,6,7-tetrahydro[1,2,3]triazolo[1,5-a]pyrazin-3-yl}propanamide

IUPAC name

N-benzyl-3-{5-[2-(4-fluorophenoxy)acetyl]-4H5H6H7H-[123]triazolo[15-a]pyrazin-3-yl}propanamide

SMILES

O=C(CCc1c(CN(CC2)C(COc(cc3)ccc3F)=O)n2nn1)NCc1ccccc1

InChI

InChI=1S/C23H24FN5O3/c24-18-6-8-19(9-7-18)32-16-23(31)28-12-13-29-21(15-28)20(26-27-29)10-11-22(30)25-14-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,25,30)

InChI Key

KLNVEVXUZXEDOT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29015082

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.220

Distribution Coefficient, logD

1.220

Water Solubility, LogSw

-1.89

Polar Surface Area

74.802

Acid Dissociation Constant (pKa)

13.00

Base Dissociation Constant (pKb)

2.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.43

S586-1021 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S586-1021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S586-1021?
Check Price and Availability of S586-1021, 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 S586-1021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S586-1021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S586-1021
  • 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 S586-1021 available by request