J031-1576 Screening compound: 2-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]acetamide

J031-1576 Screening compound: 2-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]acetamide
J031-1576 Screening compound: 2-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1576
2-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]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

J031-1576

Molecular Formula

C24H26N4O5S (C24 H26 N4 O5 S)

Compound Name

2-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]acetamide

IUPAC name

2-{[5-(23-dihydro-14-benzodioxin-6-yl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}-N-[1-(34-dihydro-2H-15-benzodioxepin-7-yl)ethyl]acetamide

SMILES

CC(c(cc1)cc2c1OCCCO2)NC(CSc1nnc(-c(cc2)cc3c2OCCO3)n1C)=O

InChI

InChI=1S/C24H26N4O5S/c1-15(16-4-6-18-20(12-16)31-9-3-8-30-18)25-22(29)14-34-24-27-26-23(28(24)2)17-5-7-19-21(13-17)33-11-10-32-19/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,25,29)/t15-/m0/s1

InChI Key

TTWFKTAENMLGOQ-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD27221025

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.920

Distribution Coefficient, logD

1.920

Water Solubility, LogSw

-2.68

Polar Surface Area

80.663

Acid Dissociation Constant (pKa)

14.77

Base Dissociation Constant (pKb)

2.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

J031-1576 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-1576 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1576?
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What is the minimum amount of J031-1576 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1576
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1576
  • 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 J031-1576 available by request