J031-0078 Screening compound: 5-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-phenyl-1,2,4-oxadiazole

J031-0078 Screening compound: 5-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-phenyl-1,2,4-oxadiazole
J031-0078 Screening compound: 5-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-phenyl-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0078
5-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-phenyl-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

J031-0078

Molecular Formula

C21H19N5O3S (C21 H19 N5 O3 S)

Compound Name

5-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-phenyl-1,2,4-oxadiazole

IUPAC name

5-({[5-(34-dihydro-2H-15-benzodioxepin-7-yl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}methyl)-3-phenyl-124-oxadiazole

SMILES

Cn1c(SCc2nc(-c3ccccc3)no2)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C21H19N5O3S/c1-26-20(15-8-9-16-17(12-15)28-11-5-10-27-16)23-24-21(26)30-13-18-22-19(25-29-18)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11,13H2,1H3

InChI Key

DCKQIBBWFLVGAZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220669

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.788

Distribution Coefficient, logD

3.788

Water Solubility, LogSw

-3.93

Polar Surface Area

72.548

Acid Dissociation Constant (pKa)

21.90

Base Dissociation Constant (pKb)

5.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

J031-0078 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Aging Library (44940 compounds)

Anti-Inflammatory Library (24602 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Antibacterial Compounds Library (13827 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • Epigenetic
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0078?
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What is the minimum amount of J031-0078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0078
  • 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 J031-0078 available by request