J031-2215 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid

J031-2215 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
J031-2215 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-2215
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic 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

J031-2215

Molecular Formula

C16H19N3O4S (C16 H19 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCn1c(SC(C)C(O)=O)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C16H19N3O4S/c1-3-19-14(17-18-16(19)24-10(2)15(20)21)11-5-6-12-13(9-11)23-8-4-7-22-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21)/t10-/m0/s1

InChI Key

HDPYKSBTUYIMLS-JTQLQIEISA-N

MDL Number (MFCD)

MFCD27221259

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

349.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.925

Distribution Coefficient, logD

-1.130

Water Solubility, LogSw

-2.36

Polar Surface Area

68.799

Acid Dissociation Constant (pKa)

4.35

Base Dissociation Constant (pKb)

3.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.80

J031-2215 in Drug Discovery

Included in Screening Libraries

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Epigenetic
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic

References: we are preparing a list of scientific research reports with J031-2215 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-2215?
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What is the minimum amount of J031-2215 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-2215
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-2215
  • 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 J031-2215 available by request