J031-2320 Screening compound: 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

J031-2320 Screening compound: 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
J031-2320 Screening compound: 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-2320
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)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

J031-2320

Molecular Formula

C24H23N3O5S (C24 H23 N3 O5 S)

Compound Name

2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

IUPAC name

2-{[4-cyclopropyl-5-(34-dihydro-2H-15-benzodioxepin-7-yl)-4H-124-triazol-3-yl]sulfanyl}-1-(23-dihydro-14-benzodioxin-6-yl)ethan-1-one

SMILES

O=C(CSc1nnc(-c(cc2)cc3c2OCCCO3)n1C1CC1)c(cc1)cc2c1OCCO2

InChI

InChI=1S/C24H23N3O5S/c28-18(15-2-6-20-21(12-15)32-11-10-31-20)14-33-24-26-25-23(27(24)17-4-5-17)16-3-7-19-22(13-16)30-9-1-8-29-19/h2-3,6-7,12-13,17H,1,4-5,8-11,14H2

InChI Key

XQPZXWPEGNPTJK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221307

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.913

Distribution Coefficient, logD

2.913

Water Solubility, LogSw

-3.32

Polar Surface Area

70.101

Acid Dissociation Constant (pKa)

17.18

Base Dissociation Constant (pKb)

1.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

J031-2320 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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:
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-2320 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-2320?
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What is the minimum amount of J031-2320 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-2320
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-2320
  • 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 J031-2320 available by request