J031-1785 Screening compound: 2-{[4-ethyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide

J031-1785 Screening compound: 2-{[4-ethyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide
J031-1785 Screening compound: 2-{[4-ethyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1785
2-{[4-ethyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)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

J031-1785

Molecular Formula

C23H26N4O3S (C23 H26 N4 O3 S)

Compound Name

2-{[4-ethyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide

IUPAC name

2-{[4-ethyl-5-(8-methyl-34-dihydro-2H-15-benzodioxepin-7-yl)-4H-124-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide

SMILES

CCn1c(SCC(Nc2ccc(C)cc2)=O)nnc1-c1c(C)cc2OCCCOc2c1

InChI

InChI=1S/C23H26N4O3S/c1-4-27-22(18-13-20-19(12-16(18)3)29-10-5-11-30-20)25-26-23(27)31-14-21(28)24-17-8-6-15(2)7-9-17/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,24,28)

InChI Key

IMJQLGYVOHFGJN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221091

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.875

Distribution Coefficient, logD

3.875

Water Solubility, LogSw

-3.80

Polar Surface Area

63.269

Acid Dissociation Constant (pKa)

12.68

Base Dissociation Constant (pKb)

2.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

J031-1785 in Drug Discovery

Included in Screening Libraries

Nonpeptide Peptidomimetics PPI Library (18997 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
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J031-1785 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1785?
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What is the minimum amount of J031-1785 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1785
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1785
  • 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 J031-1785 available by request