S592-0001 Screening compound: 5-[(4-methylphenoxy)methyl]-3-(pyrrolidin-3-yl)-1,2,4-oxadiazole

S592-0001 Screening compound: 5-[(4-methylphenoxy)methyl]-3-(pyrrolidin-3-yl)-1,2,4-oxadiazole
S592-0001 Screening compound: 5-[(4-methylphenoxy)methyl]-3-(pyrrolidin-3-yl)-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S592-0001
5-[(4-methylphenoxy)methyl]-3-(pyrrolidin-3-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

S592-0001

Molecular Formula

C14H17N3O2 (C14 H17 N3 O2)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc1)ccc1OCc1nc(C2CNCC2)no1

InChI

InChI=1S/C14H17N3O2/c1-10-2-4-12(5-3-10)18-9-13-16-14(17-19-13)11-6-7-15-8-11/h2-5,11,15H,6-9H2,1H3/t11-/m0/s1

InChI Key

SIWMTSDKSOPALY-NSHDSACASA-N

MDL Number (MFCD)

MFCD28897726

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

259.31

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

2.290

Distribution Coefficient, logD

-1.282

Water Solubility, LogSw

-2.55

Polar Surface Area

51.259

Acid Dissociation Constant (pKa)

25.64

Base Dissociation Constant (pKb)

10.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.86

S592-0001 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 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
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S592-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S592-0001?
Check Price and Availability of S592-0001, 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 S592-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S592-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S592-0001
  • 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 S592-0001 available by request