S333-0530 Screening compound: 2-{2-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-N-[2-(propan-2-yl)phenyl]acetamide

S333-0530 Screening compound: 2-{2-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-N-[2-(propan-2-yl)phenyl]acetamide
S333-0530 Screening compound: 2-{2-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-N-[2-(propan-2-yl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S333-0530
2-{2-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-N-[2-(propan-2-yl)phenyl]acetamide

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

S333-0530

Molecular Formula

C24H22N4O4 (C24 H22 N4 O4)

Compound Name

2-{2-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-N-[2-(propan-2-yl)phenyl]acetamide

IUPAC name

2-{2-[3-(2H-13-benzodioxol-5-yl)-124-oxadiazol-5-yl]-1H-pyrrol-1-yl}-N-[2-(propan-2-yl)phenyl]acetamide

SMILES

CC(C)c(cccc1)c1NC(Cn1c(-c2nc(-c(cc3)cc4c3OCO4)no2)ccc1)=O

InChI

InChI=1S/C24H22N4O4/c1-15(2)17-6-3-4-7-18(17)25-22(29)13-28-11-5-8-19(28)24-26-23(27-32-24)16-9-10-20-21(12-16)31-14-30-20/h3-12,15H,13-14H2,1-2H3,(H,25,29)

InChI Key

VITSBQAAYAHOIN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28041761

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.213

Distribution Coefficient, logD

5.213

Water Solubility, LogSw

-5.01

Polar Surface Area

72.801

Acid Dissociation Constant (pKa)

13.08

Base Dissociation Constant (pKb)

-0.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

S333-0530 in Drug Discovery

Included in Screening Libraries

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

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Female
  • Hemic and lymphatic
  • Cardiovascular
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • PPI modulators
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with S333-0530 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S333-0530?
Check Price and Availability of S333-0530, 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 S333-0530 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S333-0530
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S333-0530
  • 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 S333-0530 available by request