S726-0876 Screening compound: 4-({4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl}sulfonyl)benzonitrile

S726-0876 Screening compound: 4-({4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl}sulfonyl)benzonitrile
S726-0876 Screening compound: 4-({4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl}sulfonyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S726-0876
4-({4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl}sulfonyl)benzonitrile

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

S726-0876

Molecular Formula

C22H30N2O4S (C22 H30 N2 O4 S)

Compound Name

4-({4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl}sulfonyl)benzonitrile

IUPAC name

4-({4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl}sulfonyl)benzonitrile

SMILES

N#Cc(cc1)ccc1S(N(CC1)CCC11OCCC(CCOCC2CC2)C1)(=O)=O

InChI

InChI=1S/C22H30N2O4S/c23-16-19-3-5-21(6-4-19)29(25,26)24-11-9-22(10-12-24)15-18(8-14-28-22)7-13-27-17-20-1-2-20/h3-6,18,20H,1-2,7-15,17H2/t18-/m1/s1

InChI Key

PHYPAOFSVVORNH-GOSISDBHSA-N

MDL Number (MFCD)

MFCD32227020

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.611

Distribution Coefficient, logD

3.611

Water Solubility, LogSw

-3.86

Polar Surface Area

64.212

Acid Dissociation Constant (pKa)

25.62

Base Dissociation Constant (pKb)

-5.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

68.18

S726-0876 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Spiro Library (21655 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
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S726-0876 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S726-0876?
Check Price and Availability of S726-0876, 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 S726-0876 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S726-0876
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S726-0876
  • 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 S726-0876 available by request