S333-0062 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-5-{1-[(3-methylphenyl)methyl]-1H-pyrrol-2-yl}-1,2,4-oxadiazole

S333-0062 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-5-{1-[(3-methylphenyl)methyl]-1H-pyrrol-2-yl}-1,2,4-oxadiazole
S333-0062 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-5-{1-[(3-methylphenyl)methyl]-1H-pyrrol-2-yl}-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S333-0062
3-(2H-1,3-benzodioxol-5-yl)-5-{1-[(3-methylphenyl)methyl]-1H-pyrrol-2-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

S333-0062

Molecular Formula

C21H17N3O3 (C21 H17 N3 O3)

Compound Name

3-(2H-1,3-benzodioxol-5-yl)-5-{1-[(3-methylphenyl)methyl]-1H-pyrrol-2-yl}-1,2,4-oxadiazole

IUPAC name

3-(2H-13-benzodioxol-5-yl)-5-{1-[(3-methylphenyl)methyl]-1H-pyrrol-2-yl}-124-oxadiazole

SMILES

Cc1cccc(Cn2c(-c3nc(-c(cc4)cc5c4OCO5)no3)ccc2)c1

InChI

InChI=1S/C21H17N3O3/c1-14-4-2-5-15(10-14)12-24-9-3-6-17(24)21-22-20(23-27-21)16-7-8-18-19(11-16)26-13-25-18/h2-11H,12-13H2,1H3

InChI Key

UVNBGQDBVOIKAR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28041573

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.621

Distribution Coefficient, logD

5.621

Water Solubility, LogSw

-5.55

Polar Surface Area

50.349

Acid Dissociation Constant (pKa)

26.91

Base Dissociation Constant (pKb)

-4.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

S333-0062 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Musculoskeletal
  • Female
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Epigenetic

References: we are preparing a list of scientific research reports with S333-0062 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S333-0062?
Check Price and Availability of S333-0062, 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 S333-0062 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S333-0062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S333-0062
  • 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 S333-0062 available by request