S726-1879 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-{4-[2-(benzyloxy)ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one

S726-1879 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-{4-[2-(benzyloxy)ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one
S726-1879 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-{4-[2-(benzyloxy)ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S726-1879
3-(1,3-benzothiazol-2-yl)-1-{4-[2-(benzyloxy)ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-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

S726-1879

Molecular Formula

C28H34N2O3S (C28 H34 N2 O3 S)

Compound Name

3-(1,3-benzothiazol-2-yl)-1-{4-[2-(benzyloxy)ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one

IUPAC name

3-(13-benzothiazol-2-yl)-1-{4-[2-(benzyloxy)ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one

SMILES

O=C(CCc1nc(cccc2)c2s1)N(CC1)CCC11OCCC(CCOCc2ccccc2)C1

InChI

InChI=1S/C28H34N2O3S/c31-27(11-10-26-29-24-8-4-5-9-25(24)34-26)30-16-14-28(15-17-30)20-22(13-19-33-28)12-18-32-21-23-6-2-1-3-7-23/h1-9,22H,10-21H2/t22-/m1/s1

InChI Key

VENMXFQZHYJYLK-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD31986802

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.66

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.868

Distribution Coefficient, logD

4.868

Water Solubility, LogSw

-4.94

Polar Surface Area

41.258

Acid Dissociation Constant (pKa)

23.39

Base Dissociation Constant (pKb)

1.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S726-1879 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)

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
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S726-1879 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S726-1879?
Check Price and Availability of S726-1879, 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 S726-1879 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S726-1879
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S726-1879
  • 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 S726-1879 available by request