J031-0251 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

J031-0251 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
J031-0251 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0251
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}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

J031-0251

Molecular Formula

C23H23N3O6S (C23 H23 N3 O6 S)

Compound Name

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

IUPAC name

1-(23-dihydro-14-benzodioxin-6-yl)-2-{[5-(8-methoxy-34-dihydro-2H-15-benzodioxepin-7-yl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}ethan-1-one

SMILES

Cn1c(SCC(c(cc2)cc3c2OCCO3)=O)nnc1-c(cc1OCCCOc1c1)c1OC

InChI

InChI=1S/C23H23N3O6S/c1-26-22(15-11-20-21(12-18(15)28-2)30-7-3-6-29-20)24-25-23(26)33-13-16(27)14-4-5-17-19(10-14)32-9-8-31-17/h4-5,10-12H,3,6-9,13H2,1-2H3

InChI Key

AVRWJFVQMWMXEF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220714

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.989

Distribution Coefficient, logD

1.989

Water Solubility, LogSw

-2.68

Polar Surface Area

77.905

Acid Dissociation Constant (pKa)

17.29

Base Dissociation Constant (pKb)

3.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

J031-0251 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 J031-0251 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0251?
Check Price and Availability of J031-0251, 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 J031-0251 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0251
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0251
  • 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 J031-0251 available by request