J031-0184 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-(morpholin-4-yl)ethan-1-one

J031-0184 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-(morpholin-4-yl)ethan-1-one
J031-0184 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-(morpholin-4-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0184
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(morpholin-4-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

J031-0184

Molecular Formula

C20H26N4O4S (C20 H26 N4 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-(morpholin-4-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-(morpholin-4-yl)ethan-1-one

SMILES

CC(C)n1c(SCC(N2CCOCC2)=O)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C20H26N4O4S/c1-14(2)24-19(15-4-5-16-17(12-15)28-9-3-8-27-16)21-22-20(24)29-13-18(25)23-6-10-26-11-7-23/h4-5,12,14H,3,6-11,13H2,1-2H3

InChI Key

GCDFXQZZONKIJJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15078964

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.725

Distribution Coefficient, logD

1.725

Water Solubility, LogSw

-2.28

Polar Surface Area

65.771

Acid Dissociation Constant (pKa)

17.18

Base Dissociation Constant (pKb)

6.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.00

J031-0184 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

CNS MPO Library (28609 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
  • Nervous system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0184 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0184?
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What is the minimum amount of J031-0184 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0184
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0184
  • 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 J031-0184 available by request