J031-2121 Screening compound: 2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenyl-1-ethanone

J031-2121 Screening compound: 2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenyl-1-ethanone
J031-2121 Screening compound: 2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenyl-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-2121
2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenyl-1-ethanone

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

J031-2121

Molecular Formula

C21H21N3O4S (C21 H21 N3 O4 S)

Compound Name

2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenyl-1-ethanone

IUPAC name

n/a

SMILES

Cn1c(SCC(c2ccccc2)=O)nnc1-c(cc1OCCCOc1c1)c1OC

InChI

InChI=1S/C21H21N3O4S/c1-24-20(15-11-18-19(12-17(15)26-2)28-10-6-9-27-18)22-23-21(24)29-13-16(25)14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3

InChI Key

JKRUUSTVFUYLHV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221201

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.48

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

2.587

Distribution Coefficient, logD

2.587

Water Solubility, LogSw

-3.14

Polar Surface Area

62.082

Acid Dissociation Constant (pKa)

17.29

Base Dissociation Constant (pKb)

3.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

J031-2121 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 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
  • Cancer
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-2121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-2121?
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What is the minimum amount of J031-2121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-2121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-2121
  • 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 J031-2121 available by request