J047-0197 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-benzyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one

J047-0197 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-benzyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
J047-0197 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-benzyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J047-0197
2-{[5-(1-benzofuran-2-yl)-4-benzyl-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

J047-0197

Molecular Formula

C23H22N4O2S (C23 H22 N4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(CSc1nnc(-c2cc(cccc3)c3o2)n1Cc1ccccc1)N1CCCC1

InChI

InChI=1S/C23H22N4O2S/c28-21(26-12-6-7-13-26)16-30-23-25-24-22(27(23)15-17-8-2-1-3-9-17)20-14-18-10-4-5-11-19(18)29-20/h1-5,8-11,14H,6-7,12-13,15-16H2

InChI Key

NUKFEUCALJCIPL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27222530

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.673

Distribution Coefficient, logD

4.673

Water Solubility, LogSw

-5.35

Polar Surface Area

49.021

Acid Dissociation Constant (pKa)

18.85

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

J047-0197 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with J047-0197 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J047-0197?
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What is the minimum amount of J047-0197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J047-0197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J047-0197
  • 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 J047-0197 available by request