S545-0791 Screening compound: 2-phenoxy-1-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]azepan-1-yl}ethan-1-one

S545-0791 Screening compound: 2-phenoxy-1-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]azepan-1-yl}ethan-1-one
S545-0791 Screening compound: 2-phenoxy-1-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]azepan-1-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S545-0791
2-phenoxy-1-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]azepan-1-yl}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

S545-0791

Molecular Formula

C21H22N4O3 (C21 H22 N4 O3)

Compound Name

2-phenoxy-1-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]azepan-1-yl}ethan-1-one

IUPAC name

2-phenoxy-1-{2-[3-(pyridin-4-yl)-124-oxadiazol-5-yl]azepan-1-yl}ethan-1-one

SMILES

O=C(COc1ccccc1)N(CCCCC1)C1c1nc(-c2ccncc2)no1

InChI

InChI=1S/C21H22N4O3/c26-19(15-27-17-7-3-1-4-8-17)25-14-6-2-5-9-18(25)21-23-20(24-28-21)16-10-12-22-13-11-16/h1,3-4,7-8,10-13,18H,2,5-6,9,14-15H2/t18-/m0/s1

InChI Key

WEZPJTWOBXEJCC-SFHVURJKSA-N

MDL Number (MFCD)

MFCD31991630

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.566

Distribution Coefficient, logD

3.566

Water Solubility, LogSw

-3.40

Polar Surface Area

64.717

Acid Dissociation Constant (pKa)

25.23

Base Dissociation Constant (pKb)

3.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

S545-0791 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S545-0791 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S545-0791?
Check Price and Availability of S545-0791, 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 S545-0791 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S545-0791
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S545-0791
  • 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 S545-0791 available by request