J031-0045 Screening compound: 3-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole

J031-0045 Screening compound: 3-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole
J031-0045 Screening compound: 3-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0045
3-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole

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

J031-0045

Molecular Formula

C20H20ClN3O3S (C20 H20 ClN3 O3 S)

Compound Name

3-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole

IUPAC name

3-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-5-(34-dihydro-2H-15-benzodioxepin-7-yl)-4-methyl-4H-124-triazole

SMILES

Cn1c(SCCOc(cc2)ccc2Cl)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C20H20ClN3O3S/c1-24-19(14-3-8-17-18(13-14)27-10-2-9-26-17)22-23-20(24)28-12-11-25-16-6-4-15(21)5-7-16/h3-8,13H,2,9-12H2,1H3

InChI Key

OVQOZGPEVPUSFA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220650

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.92

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.816

Distribution Coefficient, logD

3.816

Water Solubility, LogSw

-4.37

Polar Surface Area

48.623

Acid Dissociation Constant (pKa)

21.90

Base Dissociation Constant (pKb)

1.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

J031-0045 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Inflammatory Library (24602 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
  • Immune system
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0045?
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What is the minimum amount of J031-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0045
  • 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 J031-0045 available by request