S439-0239 Screening compound: 5-(2H-1,3-benzodioxol-5-yl)-3-[6-(4-methylphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-1,2,4-oxadiazole

S439-0239 Screening compound: 5-(2H-1,3-benzodioxol-5-yl)-3-[6-(4-methylphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-1,2,4-oxadiazole
S439-0239 Screening compound: 5-(2H-1,3-benzodioxol-5-yl)-3-[6-(4-methylphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S439-0239
5-(2H-1,3-benzodioxol-5-yl)-3-[6-(4-methylphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-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

S439-0239

Molecular Formula

C21H17N5O4 (C21 H17 N5 O4)

Compound Name

5-(2H-1,3-benzodioxol-5-yl)-3-[6-(4-methylphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-1,2,4-oxadiazole

IUPAC name

5-(2H-13-benzodioxol-5-yl)-3-[6-(4-methylphenyl)-4H6H7H-[123]triazolo[43-c][14]oxazin-3-yl]-124-oxadiazole

SMILES

Cc1ccc(C2OCc3c(-c4noc(-c(cc5)cc6c5OCO6)n4)nnn3C2)cc1

InChI

InChI=1S/C21H17N5O4/c1-12-2-4-13(5-3-12)18-9-26-15(10-27-18)19(23-25-26)20-22-21(30-24-20)14-6-7-16-17(8-14)29-11-28-16/h2-8,18H,9-11H2,1H3/t18-/m0/s1

InChI Key

DYPVFFMCFGXOAI-SFHVURJKSA-N

MDL Number (MFCD)

MFCD29006009

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.4

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.341

Distribution Coefficient, logD

3.341

Water Solubility, LogSw

-3.36

Polar Surface Area

83.281

Acid Dissociation Constant (pKa)

19.95

Base Dissociation Constant (pKb)

-2.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

S439-0239 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with S439-0239 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S439-0239?
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What is the minimum amount of S439-0239 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S439-0239
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S439-0239
  • 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 S439-0239 available by request