J031-0315 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-(2-methyl-1H-indol-3-yl)ethan-1-one

J031-0315 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-(2-methyl-1H-indol-3-yl)ethan-1-one
J031-0315 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-(2-methyl-1H-indol-3-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0315
2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2-methyl-1H-indol-3-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

J031-0315

Molecular Formula

C24H24N4O4S (C24 H24 N4 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-(2-methyl-1H-indol-3-yl)ethan-1-one

IUPAC name

2-{[5-(8-methoxy-34-dihydro-2H-15-benzodioxepin-7-yl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}-1-(2-methyl-1H-indol-3-yl)ethan-1-one

SMILES

Cc1c(C(CSc2nnc(-c(cc3OCCCOc3c3)c3OC)n2C)=O)c(cccc2)c2[nH]1

InChI

InChI=1S/C24H24N4O4S/c1-14-22(15-7-4-5-8-17(15)25-14)18(29)13-33-24-27-26-23(28(24)2)16-11-20-21(12-19(16)30-3)32-10-6-9-31-20/h4-5,7-8,11-12,25H,6,9-10,13H2,1-3H3

InChI Key

GEWSSHIOTXYUEF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220732

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.223

Distribution Coefficient, logD

3.223

Water Solubility, LogSw

-3.60

Polar Surface Area

72.008

Acid Dissociation Constant (pKa)

16.60

Base Dissociation Constant (pKb)

3.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

J031-0315 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0315 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0315?
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What is the minimum amount of J031-0315 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0315
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0315
  • 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 J031-0315 available by request