S049-0646 Screening compound: 5-ethyl-3-(4-{[1-(propane-1-sulfonyl)pyrrolidin-3-yl]oxy}phenyl)-1,2,4-oxadiazole

S049-0646 Screening compound: 5-ethyl-3-(4-{[1-(propane-1-sulfonyl)pyrrolidin-3-yl]oxy}phenyl)-1,2,4-oxadiazole
S049-0646 Screening compound: 5-ethyl-3-(4-{[1-(propane-1-sulfonyl)pyrrolidin-3-yl]oxy}phenyl)-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S049-0646
5-ethyl-3-(4-{[1-(propane-1-sulfonyl)pyrrolidin-3-yl]oxy}phenyl)-1,2,4-oxadiazole

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

S049-0646

Molecular Formula

C17H23N3O4S (C17 H23 N3 O4 S)

Compound Name

5-ethyl-3-(4-{[1-(propane-1-sulfonyl)pyrrolidin-3-yl]oxy}phenyl)-1,2,4-oxadiazole

IUPAC name

5-ethyl-3-(4-{[1-(propane-1-sulfonyl)pyrrolidin-3-yl]oxy}phenyl)-124-oxadiazole

SMILES

CCCS(N(CC1)CC1Oc(cc1)ccc1-c1noc(CC)n1)(=O)=O

InChI

InChI=1S/C17H23N3O4S/c1-3-11-25(21,22)20-10-9-15(12-20)23-14-7-5-13(6-8-14)17-18-16(4-2)24-19-17/h5-8,15H,3-4,9-12H2,1-2H3/t15-/m1/s1

InChI Key

VEQMAWZXXXTHKJ-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD29017701

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

365.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.131

Distribution Coefficient, logD

3.131

Water Solubility, LogSw

-3.16

Polar Surface Area

70.019

Acid Dissociation Constant (pKa)

22.48

Base Dissociation Constant (pKb)

-3.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.90

S049-0646 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Cardiovascular Library (22201 compounds)

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

Protein-Protein Interaction Library (218420 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
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S049-0646 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S049-0646?
Check Price and Availability of S049-0646, 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 S049-0646 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S049-0646
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S049-0646
  • 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 S049-0646 available by request