J031-0042 Screening compound: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-{[2-(3,4-dimethylphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazole

J031-0042 Screening compound: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-{[2-(3,4-dimethylphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazole
J031-0042 Screening compound: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-{[2-(3,4-dimethylphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0042
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-{[2-(3,4-dimethylphenoxy)ethyl]sulfanyl}-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

J031-0042

Molecular Formula

C22H25N3O3S (C22 H25 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc1)c(C)cc1OCCSc1nnc(-c(cc2)cc3c2OCCCO3)n1C

InChI

InChI=1S/C22H25N3O3S/c1-15-5-7-18(13-16(15)2)26-11-12-29-22-24-23-21(25(22)3)17-6-8-19-20(14-17)28-10-4-9-27-19/h5-8,13-14H,4,9-12H2,1-3H3

InChI Key

KWGAUNONEUNRIX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220647

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.52

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

4.258

Distribution Coefficient, logD

4.258

Water Solubility, LogSw

-4.30

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

36.40

J031-0042 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Peptidomimetic Library (37031 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0042?
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What is the minimum amount of J031-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0042
  • 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 J031-0042 available by request