J031-2118 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one

J031-2118 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one
J031-2118 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-2118
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-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

J031-2118

Molecular Formula

C21H21N3O3S (C21 H21 N3 O3 S)

Compound Name

2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one

IUPAC name

2-{[5-(34-dihydro-2H-15-benzodioxepin-7-yl)-4-ethyl-4H-124-triazol-3-yl]sulfanyl}-1-phenylethan-1-one

SMILES

CCn1c(SCC(c2ccccc2)=O)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C21H21N3O3S/c1-2-24-20(16-9-10-18-19(13-16)27-12-6-11-26-18)22-23-21(24)28-14-17(25)15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12,14H2,1H3

InChI Key

NLOHOCRBDXAJSY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221198

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.381

Distribution Coefficient, logD

3.381

Water Solubility, LogSw

-3.75

Polar Surface Area

53.367

Acid Dissociation Constant (pKa)

17.29

Base Dissociation Constant (pKb)

4.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

J031-2118 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with J031-2118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-2118?
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What is the minimum amount of J031-2118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-2118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-2118
  • 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 J031-2118 available by request