J031-0067 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

J031-0067 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
J031-0067 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0067
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

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

J031-0067

Molecular Formula

C14H15N3O4S (C14 H15 N3 O4 S)

Compound Name

2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

IUPAC name

2-{[5-(34-dihydro-2H-15-benzodioxepin-7-yl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}acetic acid

SMILES

Cn1c(SCC(O)=O)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C14H15N3O4S/c1-17-13(15-16-14(17)22-8-12(18)19)9-3-4-10-11(7-9)21-6-2-5-20-10/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)

InChI Key

NISKOHAALLEQKS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220661

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

321.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.833

Distribution Coefficient, logD

-2.459

Water Solubility, LogSw

-1.83

Polar Surface Area

69.860

Acid Dissociation Constant (pKa)

4.11

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

J031-0067 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • Epigenetic
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0067 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0067?
Check Price and Availability of J031-0067, 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 J031-0067 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0067
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0067
  • 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 J031-0067 available by request