S333-0506 Screening compound: 2-{2-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one

S333-0506 Screening compound: 2-{2-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
S333-0506 Screening compound: 2-{2-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S333-0506
2-{2-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one

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

S333-0506

Molecular Formula

C26H25N5O5 (C26 H25 N5 O5)

Compound Name

2-{2-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one

IUPAC name

2-{2-[3-(2H-13-benzodioxol-5-yl)-124-oxadiazol-5-yl]-1H-pyrrol-1-yl}-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one

SMILES

COc(cc1)ccc1N(CC1)CCN1C(Cn1c(-c2nc(-c(cc3)cc4c3OCO4)no2)ccc1)=O

InChI

InChI=1S/C26H25N5O5/c1-33-20-7-5-19(6-8-20)29-11-13-30(14-12-29)24(32)16-31-10-2-3-21(31)26-27-25(28-36-26)18-4-9-22-23(15-18)35-17-34-22/h2-10,15H,11-14,16-17H2,1H3

InChI Key

MSIUVMSVSGXBLK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD18196451

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.282

Distribution Coefficient, logD

4.281

Water Solubility, LogSw

-4.35

Polar Surface Area

77.546

Acid Dissociation Constant (pKa)

22.74

Base Dissociation Constant (pKb)

7.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.90

S333-0506 in Drug Discovery

Included in Screening Libraries

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

Adenosine Receptors Targeted Library (19896 compounds)

MEF2-HDAC (class II) Modulators Library (5147 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
  • Cancer
  • Musculoskeletal
  • Female
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • Epigenetic

References: we are preparing a list of scientific research reports with S333-0506 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S333-0506?
Check Price and Availability of S333-0506, 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 S333-0506 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S333-0506
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S333-0506
  • 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 S333-0506 available by request