S454-0966 Screening compound: 2-{4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrazine

S454-0966 Screening compound: 2-{4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrazine
S454-0966 Screening compound: 2-{4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrazine alternative view

Chemical Structure Depiction of ChemDiv screening compound S454-0966
2-{4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrazine

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

S454-0966

Molecular Formula

C20H18N8O2 (C20 H18 N8 O2)

Compound Name

2-{4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrazine

IUPAC name

2-{4-[4-(3-phenyl-124-oxadiazol-5-yl)-1H-123-triazol-1-yl]piperidine-1-carbonyl}pyrazine

SMILES

O=C(c1nccnc1)N(CC1)CCC1n1nnc(-c2nc(-c3ccccc3)no2)c1

InChI

InChI=1S/C20H18N8O2/c29-20(16-12-21-8-9-22-16)27-10-6-15(7-11-27)28-13-17(24-26-28)19-23-18(25-30-19)14-4-2-1-3-5-14/h1-5,8-9,12-13,15H,6-7,10-11H2

InChI Key

OBHPAXZDYLZCIC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29010417

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.42

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.912

Distribution Coefficient, logD

1.912

Water Solubility, LogSw

-1.62

Polar Surface Area

92.864

Acid Dissociation Constant (pKa)

24.02

Base Dissociation Constant (pKb)

-0.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

S454-0966 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 S454-0966 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S454-0966?
Check Price and Availability of S454-0966, 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 S454-0966 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S454-0966
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S454-0966
  • 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 S454-0966 available by request