S428-0446 Screening compound: 3-(oxan-4-yl)-5-[1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]-1,2,4-oxadiazole

S428-0446 Screening compound: 3-(oxan-4-yl)-5-[1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
S428-0446 Screening compound: 3-(oxan-4-yl)-5-[1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S428-0446
3-(oxan-4-yl)-5-[1-(1-phenylcyclopropanecarbonyl)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

S428-0446

Molecular Formula

C21H25N3O3 (C21 H25 N3 O3)

Compound Name

3-(oxan-4-yl)-5-[1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]-1,2,4-oxadiazole

IUPAC name

3-(oxan-4-yl)-5-[1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]-124-oxadiazole

SMILES

O=C(C1(CC1)c1ccccc1)N(CC1)CC1c1nc(C2CCOCC2)no1

InChI

InChI=1S/C21H25N3O3/c25-20(21(9-10-21)17-4-2-1-3-5-17)24-11-6-16(14-24)19-22-18(23-27-19)15-7-12-26-13-8-15/h1-5,15-16H,6-14H2/t16-/m1/s1

InChI Key

CPGREKZGBRIYHO-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD29006744

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.157

Distribution Coefficient, logD

3.157

Water Solubility, LogSw

-2.96

Polar Surface Area

56.944

Acid Dissociation Constant (pKa)

21.04

Base Dissociation Constant (pKb)

-0.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.10

S428-0446 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

CNS MPO Library (28609 compounds)

GPCR Targeted Library (31838 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

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

References: we are preparing a list of scientific research reports with S428-0446 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S428-0446?
Check Price and Availability of S428-0446, 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 S428-0446 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S428-0446
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S428-0446
  • 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 S428-0446 available by request