J031-0174 Screening compound: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

J031-0174 Screening compound: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
J031-0174 Screening compound: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0174
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-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

J031-0174

Molecular Formula

C25H27N3O5S (C25 H27 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-(propan-2-yl)-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-(propan-2-yl)-4H-124-triazol-3-yl]sulfanyl}ethan-1-one

SMILES

CC(C)n1c(SCC(c(cc2)cc3c2OCCCO3)=O)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C25H27N3O5S/c1-16(2)28-24(18-6-8-21-23(14-18)33-12-4-10-31-21)26-27-25(28)34-15-19(29)17-5-7-20-22(13-17)32-11-3-9-30-20/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3

InChI Key

UJTVLAAOBSUOKQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220698

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.57

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

3.514

Distribution Coefficient, logD

3.514

Water Solubility, LogSw

-3.82

Polar Surface Area

70.871

Acid Dissociation Constant (pKa)

17.18

Base Dissociation Constant (pKb)

5.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

J031-0174 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 compounds)

Antibacterial Compounds Library (13827 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with J031-0174 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0174?
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What is the minimum amount of J031-0174 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0174
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0174
  • 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 J031-0174 available by request