J031-2284 Screening compound: N-(4-bromophenyl)-2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

J031-2284 Screening compound: N-(4-bromophenyl)-2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
J031-2284 Screening compound: N-(4-bromophenyl)-2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-2284
N-(4-bromophenyl)-2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

J031-2284

Molecular Formula

C21H21BrN4O3S (C21 H21 BrN4 O3 S)

Compound Name

N-(4-bromophenyl)-2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

IUPAC name

N-(4-bromophenyl)-2-{[4-methyl-5-(8-methyl-34-dihydro-2H-15-benzodioxepin-7-yl)-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

Cc(cc1OCCCOc1c1)c1-c(n1C)nnc1SCC(Nc(cc1)ccc1Br)=O

InChI

InChI=1S/C21H21BrN4O3S/c1-13-10-17-18(29-9-3-8-28-17)11-16(13)20-24-25-21(26(20)2)30-12-19(27)23-15-6-4-14(22)5-7-15/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,23,27)

InChI Key

AANFUCYIVWAARH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221290

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.671

Distribution Coefficient, logD

3.671

Water Solubility, LogSw

-3.86

Polar Surface Area

64.354

Acid Dissociation Constant (pKa)

11.00

Base Dissociation Constant (pKb)

2.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

J031-2284 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with J031-2284 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-2284?
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What is the minimum amount of J031-2284 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-2284
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-2284
  • 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 J031-2284 available by request