J031-0194 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}-N-(3,4-dimethylphenyl)acetamide

J031-0194 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}-N-(3,4-dimethylphenyl)acetamide
J031-0194 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}-N-(3,4-dimethylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0194
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,4-dimethylphenyl)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

J031-0194

Molecular Formula

C24H28N4O3S (C24 H28 N4 O3 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}-N-(3,4-dimethylphenyl)acetamide

IUPAC name

2-{[5-(34-dihydro-2H-15-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-124-triazol-3-yl]sulfanyl}-N-(34-dimethylphenyl)acetamide

SMILES

CC(C)n1c(SCC(Nc2cc(C)c(C)cc2)=O)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C24H28N4O3S/c1-15(2)28-23(18-7-9-20-21(13-18)31-11-5-10-30-20)26-27-24(28)32-14-22(29)25-19-8-6-16(3)17(4)12-19/h6-9,12-13,15H,5,10-11,14H2,1-4H3,(H,25,29)

InChI Key

HONAKCYMINHSIQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15078972

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.58

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

4.608

Distribution Coefficient, logD

4.608

Water Solubility, LogSw

-4.39

Polar Surface Area

64.620

Acid Dissociation Constant (pKa)

12.86

Base Dissociation Constant (pKb)

4.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

J031-0194 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0194 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0194?
Check Price and Availability of J031-0194, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of J031-0194 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0194
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0194
  • 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 J031-0194 available by request