J047-0140 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one

J047-0140 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
J047-0140 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J047-0140
2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)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

J047-0140

Molecular Formula

C22H20N4O2S (C22 H20 N4 O2 S)

Compound Name

2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one

IUPAC name

2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-124-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one

SMILES

O=C(CSc1nnc(-c2cc(cccc3)c3o2)n1-c1ccccc1)N1CCCC1

InChI

InChI=1S/C22H20N4O2S/c27-20(25-12-6-7-13-25)15-29-22-24-23-21(26(22)17-9-2-1-3-10-17)19-14-16-8-4-5-11-18(16)28-19/h1-5,8-11,14H,6-7,12-13,15H2

InChI Key

IXPKXQCVJCGRJS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09476096

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.346

Distribution Coefficient, logD

4.346

Water Solubility, LogSw

-4.41

Polar Surface Area

49.764

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

0.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

J047-0140 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antifungal Library (16415 compounds)

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

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
  • Cardiovascular
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with J047-0140 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J047-0140?
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What is the minimum amount of J047-0140 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J047-0140
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J047-0140
  • 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 J047-0140 available by request