J031-0176 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one

J031-0176 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one
J031-0176 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0176
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2H-1-benzopyran-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

J031-0176

Molecular Formula

C25H27N3O4S (C25 H27 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)n1c(SCC(c(cc2)cc3c2OCCC3)=O)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C25H27N3O4S/c1-16(2)28-24(19-7-9-22-23(14-19)32-12-4-11-31-22)26-27-25(28)33-15-20(29)17-6-8-21-18(13-17)5-3-10-30-21/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3

InChI Key

ZJXHCVQXLGNTLW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220699

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.536

Distribution Coefficient, logD

4.536

Water Solubility, LogSw

-4.46

Polar Surface Area

62.589

Acid Dissociation Constant (pKa)

17.18

Base Dissociation Constant (pKb)

5.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

J031-0176 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Antibacterial Compounds Library (13827 compounds)

Ion Channels Focused Library (26372 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Infections
  • Immune system
  • animal
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Ion Channels
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0176?
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What is the minimum amount of J031-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0176
  • 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 J031-0176 available by request