S439-0094 Screening compound: 3-[6-(4-chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazole

S439-0094 Screening compound: 3-[6-(4-chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazole
S439-0094 Screening compound: 3-[6-(4-chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S439-0094
3-[6-(4-chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-5-[2-(4-methoxyphenyl)ethyl]-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

S439-0094

Molecular Formula

C22H20ClN5O3 (C22 H20 ClN5 O3)

Compound Name

3-[6-(4-chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazole

IUPAC name

3-[6-(4-chlorophenyl)-4H6H7H-[123]triazolo[43-c][14]oxazin-3-yl]-5-[2-(4-methoxyphenyl)ethyl]-124-oxadiazole

SMILES

COc1ccc(CCc2nc(-c3c(COC(C4)c(cc5)ccc5Cl)n4nn3)no2)cc1

InChI

InChI=1S/C22H20ClN5O3/c1-29-17-9-2-14(3-10-17)4-11-20-24-22(26-31-20)21-18-13-30-19(12-28(18)27-25-21)15-5-7-16(23)8-6-15/h2-3,5-10,19H,4,11-13H2,1H3/t19-/m0/s1

InChI Key

MIORBUNCAYOVDB-IBGZPJMESA-N

MDL Number (MFCD)

MFCD29012365

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.89

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.223

Distribution Coefficient, logD

4.223

Water Solubility, LogSw

-4.81

Polar Surface Area

73.375

Acid Dissociation Constant (pKa)

19.95

Base Dissociation Constant (pKb)

-0.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

S439-0094 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 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)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S439-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S439-0094?
Check Price and Availability of S439-0094, 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 S439-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S439-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S439-0094
  • 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 S439-0094 available by request