S558-0002 Screening compound: 4-{5-[2-(pyrrolidin-3-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}pyridine

S558-0002 Screening compound: 4-{5-[2-(pyrrolidin-3-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}pyridine
S558-0002 Screening compound: 4-{5-[2-(pyrrolidin-3-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}pyridine alternative view

Chemical Structure Depiction of ChemDiv screening compound S558-0002
4-{5-[2-(pyrrolidin-3-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}pyridine

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

S558-0002

Molecular Formula

C17H16N4O2 (C17 H16 N4 O2)

Compound Name

4-{5-[2-(pyrrolidin-3-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}pyridine

IUPAC name

4-{5-[2-(pyrrolidin-3-yloxy)phenyl]-124-oxadiazol-3-yl}pyridine

SMILES

C(CNC1)C1Oc(cccc1)c1-c1nc(-c2ccncc2)no1

InChI

InChI=1S/C17H16N4O2/c1-2-4-15(22-13-7-10-19-11-13)14(3-1)17-20-16(21-23-17)12-5-8-18-9-6-12/h1-6,8-9,13,19H,7,10-11H2/t13-/m0/s1

InChI Key

ZDKQNVKRRQSHQS-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD28897689

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

308.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.186

Distribution Coefficient, logD

0.125

Water Solubility, LogSw

-2.58

Polar Surface Area

59.871

Acid Dissociation Constant (pKa)

26.46

Base Dissociation Constant (pKb)

9.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.50

S558-0002 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

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

GPCR Targeted Library (31838 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Mechanism of action:
  • Epigenetic
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Targets:
  • GPCR
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S558-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S558-0002?
Check Price and Availability of S558-0002, 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 S558-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S558-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S558-0002
  • 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 S558-0002 available by request