J031-0053 Screening compound: 3-{[(2-chlorophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole

J031-0053 Screening compound: 3-{[(2-chlorophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole
J031-0053 Screening compound: 3-{[(2-chlorophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0053
3-{[(2-chlorophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole

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

J031-0053

Molecular Formula

C19H18ClN3O2S (C19 H18 ClN3 O2 S)

Compound Name

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

IUPAC name

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

SMILES

Cn1c(SCc(cccc2)c2Cl)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C19H18ClN3O2S/c1-23-18(13-7-8-16-17(11-13)25-10-4-9-24-16)21-22-19(23)26-12-14-5-2-3-6-15(14)20/h2-3,5-8,11H,4,9-10,12H2,1H3

InChI Key

CCMSSCGVNUXSPA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15078929

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.89

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.005

Distribution Coefficient, logD

4.005

Water Solubility, LogSw

-4.41

Polar Surface Area

41.205

Acid Dissociation Constant (pKa)

21.90

Base Dissociation Constant (pKb)

4.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

J031-0053 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0053?
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What is the minimum amount of J031-0053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0053
  • 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 J031-0053 available by request