S517-0879 Screening compound: 1-{4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one

S517-0879 Screening compound: 1-{4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one
S517-0879 Screening compound: 1-{4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S517-0879
1-{4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-(3-methoxyphenyl)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

S517-0879

Molecular Formula

C24H28N4O2 (C24 H28 N4 O2)

Compound Name

1-{4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one

IUPAC name

1-{4-[(4-benzyl-4H-124-triazol-3-yl)methyl]piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one

SMILES

COc1cccc(CC(N2CCC(Cc3nncn3Cc3ccccc3)CC2)=O)c1

InChI

InChI=1S/C24H28N4O2/c1-30-22-9-5-8-21(14-22)16-24(29)27-12-10-19(11-13-27)15-23-26-25-18-28(23)17-20-6-3-2-4-7-20/h2-9,14,18-19H,10-13,15-17H2,1H3

InChI Key

CFWUJOSHAXASRS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31977470

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.305

Distribution Coefficient, logD

3.305

Water Solubility, LogSw

-3.63

Polar Surface Area

48.964

Acid Dissociation Constant (pKa)

18.21

Base Dissociation Constant (pKb)

3.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

S517-0879 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)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S517-0879 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S517-0879?
Check Price and Availability of S517-0879, 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 S517-0879 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S517-0879
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S517-0879
  • 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 S517-0879 available by request