S069-4092 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-{3-[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl}propan-1-one

S069-4092 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-{3-[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl}propan-1-one
S069-4092 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-{3-[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S069-4092
3-(1,3-benzothiazol-2-yl)-1-{3-[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-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

S069-4092

Molecular Formula

C21H19N5O2S (C21 H19 N5 O2 S)

Compound Name

3-(1,3-benzothiazol-2-yl)-1-{3-[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl}propan-1-one

IUPAC name

3-(13-benzothiazol-2-yl)-1-{3-[5-(pyridin-2-yl)-124-oxadiazol-3-yl]pyrrolidin-1-yl}propan-1-one

SMILES

O=C(CCc1nc(cccc2)c2s1)N(CC1)CC1c1noc(-c2ncccc2)n1

InChI

InChI=1S/C21H19N5O2S/c27-19(9-8-18-23-15-5-1-2-7-17(15)29-18)26-12-10-14(13-26)20-24-21(28-25-20)16-6-3-4-11-22-16/h1-7,11,14H,8-10,12-13H2/t14-/m1/s1

InChI Key

BOLOEPGJMGXBCH-CQSZACIVSA-N

MDL Number (MFCD)

MFCD29007574

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.48

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

3.292

Distribution Coefficient, logD

3.292

Water Solubility, LogSw

-3.27

Polar Surface Area

67.328

Acid Dissociation Constant (pKa)

23.13

Base Dissociation Constant (pKb)

3.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

S069-4092 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MEF2-HDAC (class II) Modulators Library (5147 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • Epigenetic
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Female
  • Hemic and lymphatic
  • Cardiovascular

References: we are preparing a list of scientific research reports with S069-4092 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S069-4092?
Check Price and Availability of S069-4092, 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 S069-4092 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S069-4092
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S069-4092
  • 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 S069-4092 available by request