S593-0002 Screening compound: 5-[(4-fluorophenoxy)methyl]-3-(pyrrolidin-2-yl)-1,2,4-oxadiazole

S593-0002 Screening compound: 5-[(4-fluorophenoxy)methyl]-3-(pyrrolidin-2-yl)-1,2,4-oxadiazole
S593-0002 Screening compound: 5-[(4-fluorophenoxy)methyl]-3-(pyrrolidin-2-yl)-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S593-0002
5-[(4-fluorophenoxy)methyl]-3-(pyrrolidin-2-yl)-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

S593-0002

Molecular Formula

C13H14FN3O2 (C13 H14 FN3 O2)

Compound Name

5-[(4-fluorophenoxy)methyl]-3-(pyrrolidin-2-yl)-1,2,4-oxadiazole

IUPAC name

5-[(4-fluorophenoxy)methyl]-3-(pyrrolidin-2-yl)-124-oxadiazole

SMILES

Fc(cc1)ccc1OCc1nc(C2NCCC2)no1

InChI

InChI=1S/C13H14FN3O2/c14-9-3-5-10(6-4-9)18-8-12-16-13(17-19-12)11-2-1-7-15-11/h3-6,11,15H,1-2,7-8H2/t11-/m0/s1

InChI Key

DMMFHIFUQKWXCJ-NSHDSACASA-N

MDL Number (MFCD)

MFCD28897731

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

263.27

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.600

Distribution Coefficient, logD

-0.012

Water Solubility, LogSw

-1.64

Polar Surface Area

51.480

Acid Dissociation Constant (pKa)

25.31

Base Dissociation Constant (pKb)

7.89

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.46

S593-0002 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

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

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
  • Nervous system
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S593-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S593-0002?
Check Price and Availability of S593-0002, 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 S593-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S593-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S593-0002
  • 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 S593-0002 available by request