J031-0063 Screening compound: 3-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole

J031-0063 Screening compound: 3-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole
J031-0063 Screening compound: 3-{[(2-chloro-6-fluorophenyl)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 J031-0063
3-{[(2-chloro-6-fluorophenyl)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

J031-0063

Molecular Formula

C19H17ClFN3O2S (C19 H17 ClFN3 O2 S)

Compound Name

3-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole

IUPAC name

3-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-5-(34-dihydro-2H-15-benzodioxepin-7-yl)-4-methyl-4H-124-triazole

SMILES

Cn1c(SCc(c(F)ccc2)c2Cl)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C19H17ClFN3O2S/c1-24-18(12-6-7-16-17(10-12)26-9-3-8-25-16)22-23-19(24)27-11-13-14(20)4-2-5-15(13)21/h2,4-7,10H,3,8-9,11H2,1H3

InChI Key

FAYMGKYJGSQFOF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220658

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.88

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

4.095

Distribution Coefficient, logD

4.095

Water Solubility, LogSw

-4.48

Polar Surface Area

41.205

Acid Dissociation Constant (pKa)

21.90

Base Dissociation Constant (pKb)

2.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

J031-0063 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0063?
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What is the minimum amount of J031-0063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0063
  • 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 J031-0063 available by request