S687-1122 Screening compound: 2-(3-fluorophenyl)-1-(4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethan-1-one

S687-1122 Screening compound: 2-(3-fluorophenyl)-1-(4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethan-1-one
S687-1122 Screening compound: 2-(3-fluorophenyl)-1-(4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S687-1122
2-(3-fluorophenyl)-1-(4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-9-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

S687-1122

Molecular Formula

C25H27FN4O3 (C25 H27 FN4 O3)

Compound Name

2-(3-fluorophenyl)-1-(4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethan-1-one

IUPAC name

2-(3-fluorophenyl)-1-(4-{[3-(pyridin-4-yl)-124-oxadiazol-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethan-1-one

SMILES

O=C(Cc1cccc(F)c1)N(CC1)CCC11OCCC(Cc2nc(-c3ccncc3)no2)C1

InChI

InChI=1S/C25H27FN4O3/c26-21-3-1-2-18(14-21)16-23(31)30-11-7-25(8-12-30)17-19(6-13-32-25)15-22-28-24(29-33-22)20-4-9-27-10-5-20/h1-5,9-10,14,19H,6-8,11-13,15-17H2/t19-/m0/s1

InChI Key

HAMJZKMIBHIDCV-IBGZPJMESA-N

MDL Number (MFCD)

MFCD31980039

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.51

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

3.773

Distribution Coefficient, logD

3.773

Water Solubility, LogSw

-4.01

Polar Surface Area

63.461

Acid Dissociation Constant (pKa)

17.82

Base Dissociation Constant (pKb)

3.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.00

S687-1122 in Drug Discovery

Included in Screening Libraries

CNS Targets (44014 compounds)

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

Therapeutical areas:
  • Nervous system
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 S687-1122 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S687-1122?
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What is the minimum amount of S687-1122 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S687-1122
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S687-1122
  • 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 S687-1122 available by request