J031-0094 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(propan-2-yl)acetamide

J031-0094 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(propan-2-yl)acetamide
J031-0094 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(propan-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0094
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(propan-2-yl)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

J031-0094

Molecular Formula

C18H24N4O3S (C18 H24 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCn1c(SCC(NC(C)C)=O)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C18H24N4O3S/c1-4-22-17(20-21-18(22)26-11-16(23)19-12(2)3)13-6-7-14-15(10-13)25-9-5-8-24-14/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,19,23)

InChI Key

ULDZVJDEKQXTKF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15078936

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.48

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

2.118

Distribution Coefficient, logD

2.118

Water Solubility, LogSw

-2.78

Polar Surface Area

63.837

Acid Dissociation Constant (pKa)

15.62

Base Dissociation Constant (pKb)

2.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

J031-0094 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 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
  • Cancer
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0094?
Check Price and Availability of J031-0094, 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 J031-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0094
  • 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 J031-0094 available by request