S454-0251 Screening compound: 1-{4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(3-methylphenoxy)ethan-1-one

S454-0251 Screening compound: 1-{4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(3-methylphenoxy)ethan-1-one
S454-0251 Screening compound: 1-{4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(3-methylphenoxy)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S454-0251
1-{4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(3-methylphenoxy)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

S454-0251

Molecular Formula

C20H24N6O3 (C20 H24 N6 O3)

Compound Name

1-{4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(3-methylphenoxy)ethan-1-one

IUPAC name

1-{4-[4-(3-ethyl-124-oxadiazol-5-yl)-1H-123-triazol-1-yl]piperidin-1-yl}-2-(3-methylphenoxy)ethan-1-one

SMILES

CCc1noc(-c2cn(C(CC3)CCN3C(COc3cc(C)ccc3)=O)nn2)n1

InChI

InChI=1S/C20H24N6O3/c1-3-18-21-20(29-23-18)17-12-26(24-22-17)15-7-9-25(10-8-15)19(27)13-28-16-6-4-5-14(2)11-16/h4-6,11-12,15H,3,7-10,13H2,1-2H3

InChI Key

LFVKDVPBVBBJBZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29010210

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.396

Distribution Coefficient, logD

2.396

Water Solubility, LogSw

-2.44

Polar Surface Area

82.532

Acid Dissociation Constant (pKa)

24.02

Base Dissociation Constant (pKb)

1.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.00

S454-0251 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)

Adenosine Receptors Targeted Library (19896 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
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with S454-0251 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S454-0251?
Check Price and Availability of S454-0251, 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 S454-0251 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S454-0251
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S454-0251
  • 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 S454-0251 available by request