J021-2391 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-3-(3-{[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-5-yl)propanamide

J021-2391 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-3-(3-{[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-5-yl)propanamide
J021-2391 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-3-(3-{[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-5-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J021-2391
N-(2H-1,3-benzodioxol-5-yl)-3-(3-{[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-5-yl)propanamide

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

J021-2391

Molecular Formula

C21H18N6O4S (C21 H18 N6 O4 S)

Compound Name

N-(2H-1,3-benzodioxol-5-yl)-3-(3-{[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-5-yl)propanamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-3-(3-{[(5-phenyl-4H-124-triazol-3-yl)sulfanyl]methyl}-124-oxadiazol-5-yl)propanamide

SMILES

O=C(CCc1nc(CSc2nnc(-c3ccccc3)[nH]2)no1)Nc(cc1)cc2c1OCO2

InChI

InChI=1S/C21H18N6O4S/c28-18(22-14-6-7-15-16(10-14)30-12-29-15)8-9-19-23-17(27-31-19)11-32-21-24-20(25-26-21)13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,22,28)(H,24,25,26)

InChI Key

PJWOEBQDGHRAJR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27218654

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.820

Distribution Coefficient, logD

1.620

Water Solubility, LogSw

-3.46

Polar Surface Area

105.072

Acid Dissociation Constant (pKa)

5.39

Base Dissociation Constant (pKb)

3.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

J021-2391 in Drug Discovery

Included in Screening Libraries

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with J021-2391 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J021-2391?
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What is the minimum amount of J021-2391 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J021-2391
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J021-2391
  • 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 J021-2391 available by request