J031-0008 Screening compound: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

J031-0008 Screening compound: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
J031-0008 Screening compound: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0008
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

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

J031-0008

Molecular Formula

C23H23N3O5S (C23 H23 N3 O5 S)

Compound Name

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

IUPAC name

1-(34-dihydro-2H-15-benzodioxepin-7-yl)-2-{[5-(34-dihydro-2H-15-benzodioxepin-7-yl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}ethan-1-one

SMILES

Cn1c(SCC(c(cc2)cc3c2OCCCO3)=O)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C23H23N3O5S/c1-26-22(16-5-7-19-21(13-16)31-11-3-9-29-19)24-25-23(26)32-14-17(27)15-4-6-18-20(12-15)30-10-2-8-28-18/h4-7,12-13H,2-3,8-11,14H2,1H3

InChI Key

BSBKRLRLGBCDFW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220637

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.637

Distribution Coefficient, logD

2.637

Water Solubility, LogSw

-2.89

Polar Surface Area

70.606

Acid Dissociation Constant (pKa)

17.29

Base Dissociation Constant (pKb)

4.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

J031-0008 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Inflammatory Library (24602 compounds)

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Immune system
  • Cancer
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0008 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0008?
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What is the minimum amount of J031-0008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0008
  • 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 J031-0008 available by request