J021-1336 Screening compound: N-(3,5-dimethylphenyl)-3-(3-{[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-5-yl)propanamide

J021-1336 Screening compound: N-(3,5-dimethylphenyl)-3-(3-{[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-5-yl)propanamide
J021-1336 Screening compound: N-(3,5-dimethylphenyl)-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 J021-1336
N-(3,5-dimethylphenyl)-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

J021-1336

Molecular Formula

C22H22N6O2S (C22 H22 N6 O2 S)

Compound Name

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

IUPAC name

N-(35-dimethylphenyl)-3-(3-{[(5-phenyl-4H-124-triazol-3-yl)sulfanyl]methyl}-124-oxadiazol-5-yl)propanamide

SMILES

Cc1cc(NC(CCc2nc(CSc3nnc(-c4ccccc4)[nH]3)no2)=O)cc(C)c1

InChI

InChI=1S/C22H22N6O2S/c1-14-10-15(2)12-17(11-14)23-19(29)8-9-20-24-18(28-30-20)13-31-22-25-21(26-27-22)16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,29)(H,25,26,27)

InChI Key

TWRWWVNVBUUPAI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27218479

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.680

Distribution Coefficient, logD

2.480

Water Solubility, LogSw

-3.89

Polar Surface Area

87.957

Acid Dissociation Constant (pKa)

5.39

Base Dissociation Constant (pKb)

3.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

J021-1336 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with J021-1336 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J021-1336?
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What is the minimum amount of J021-1336 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J021-1336
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J021-1336
  • 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 J021-1336 available by request