S586-0303 Screening compound: N-benzyl-3-{5-[(2,4-difluorophenyl)methyl]-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazin-3-yl}propanamide

S586-0303 Screening compound: N-benzyl-3-{5-[(2,4-difluorophenyl)methyl]-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazin-3-yl}propanamide
S586-0303 Screening compound: N-benzyl-3-{5-[(2,4-difluorophenyl)methyl]-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazin-3-yl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S586-0303
N-benzyl-3-{5-[(2,4-difluorophenyl)methyl]-4H,5H,6H,7H-[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

S586-0303

Molecular Formula

C22H23F2N5O (C22 H23 F2 N5 O)

Compound Name

N-benzyl-3-{5-[(2,4-difluorophenyl)methyl]-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazin-3-yl}propanamide

IUPAC name

N-benzyl-3-{5-[(24-difluorophenyl)methyl]-4H5H6H7H-[123]triazolo[15-a]pyrazin-3-yl}propanamide

SMILES

O=C(CCc1c(CN(Cc(ccc(F)c2)c2F)CC2)n2nn1)NCc1ccccc1

InChI

InChI=1S/C22H23F2N5O/c23-18-7-6-17(19(24)12-18)14-28-10-11-29-21(15-28)20(26-27-29)8-9-22(30)25-13-16-4-2-1-3-5-16/h1-7,12H,8-11,13-15H2,(H,25,30)

InChI Key

JCDLBLHWOSAYRG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31975212

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.173

Distribution Coefficient, logD

2.002

Water Solubility, LogSw

-2.74

Polar Surface Area

54.915

Acid Dissociation Constant (pKa)

13.00

Base Dissociation Constant (pKb)

7.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.82

S586-0303 in Drug Discovery

Included in Screening Libraries

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)

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 S586-0303 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S586-0303?
Check Price and Availability of S586-0303, 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 S586-0303 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S586-0303
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S586-0303
  • 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 S586-0303 available by request