J031-0077 Screening compound: 3-{[(4-bromophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole

J031-0077 Screening compound: 3-{[(4-bromophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole
J031-0077 Screening compound: 3-{[(4-bromophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0077
3-{[(4-bromophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole

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

J031-0077

Molecular Formula

C19H18BrN3O2S (C19 H18 BrN3 O2 S)

Compound Name

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

IUPAC name

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

SMILES

Cn1c(SCc(cc2)ccc2Br)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C19H18BrN3O2S/c1-23-18(14-5-8-16-17(11-14)25-10-2-9-24-16)21-22-19(23)26-12-13-3-6-15(20)7-4-13/h3-8,11H,2,9-10,12H2,1H3

InChI Key

ZKWINHVSQZJKCG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220668

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.902

Distribution Coefficient, logD

3.902

Water Solubility, LogSw

-3.98

Polar Surface Area

41.205

Acid Dissociation Constant (pKa)

21.90

Base Dissociation Constant (pKb)

4.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

J031-0077 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Antibacterial Compounds Library (13827 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with J031-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0077?
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What is the minimum amount of J031-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0077
  • 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 J031-0077 available by request