S687-1116 Screening compound: 9-(3-methylbenzoyl)-4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecane

S687-1116 Screening compound: 9-(3-methylbenzoyl)-4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecane
S687-1116 Screening compound: 9-(3-methylbenzoyl)-4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecane alternative view

Chemical Structure Depiction of ChemDiv screening compound S687-1116
9-(3-methylbenzoyl)-4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecane

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

S687-1116

Molecular Formula

C25H28N4O3 (C25 H28 N4 O3)

Compound Name

9-(3-methylbenzoyl)-4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecane

IUPAC name

9-(3-methylbenzoyl)-4-{[3-(pyridin-4-yl)-124-oxadiazol-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecane

SMILES

Cc1cccc(C(N(CC2)CCC22OCCC(Cc3nc(-c4ccncc4)no3)C2)=O)c1

InChI

InChI=1S/C25H28N4O3/c1-18-3-2-4-21(15-18)24(30)29-12-8-25(9-13-29)17-19(7-14-31-25)16-22-27-23(28-32-22)20-5-10-26-11-6-20/h2-6,10-11,15,19H,7-9,12-14,16-17H2,1H3/t19-/m0/s1

InChI Key

IOGQRTWOFKEBQE-IBGZPJMESA-N

MDL Number (MFCD)

MFCD31974294

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.613

Distribution Coefficient, logD

3.613

Water Solubility, LogSw

-3.56

Polar Surface Area

63.988

Acid Dissociation Constant (pKa)

26.04

Base Dissociation Constant (pKb)

3.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.00

S687-1116 in Drug Discovery

Included in Screening Libraries

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 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
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S687-1116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S687-1116?
Check Price and Availability of S687-1116, 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 S687-1116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S687-1116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S687-1116
  • 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 S687-1116 available by request