J047-0579 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenylpiperazin-1-yl)ethan-1-one

J047-0579 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenylpiperazin-1-yl)ethan-1-one
J047-0579 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenylpiperazin-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J047-0579
2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenylpiperazin-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

J047-0579

Molecular Formula

C28H25N5O2S (C28 H25 N5 O2 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(CSc1nnc(-c2cc(cccc3)c3o2)n1-c1ccccc1)N(CC1)CCN1c1ccccc1

InChI

InChI=1S/C28H25N5O2S/c34-26(32-17-15-31(16-18-32)22-10-3-1-4-11-22)20-36-28-30-29-27(33(28)23-12-5-2-6-13-23)25-19-21-9-7-8-14-24(21)35-25/h1-14,19H,15-18,20H2

InChI Key

BXRONWUJZPXDKY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27222537

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.61

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.200

Distribution Coefficient, logD

5.200

Water Solubility, LogSw

-6.04

Polar Surface Area

52.658

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

5.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.90

J047-0579 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Protein Kinases Inhibitors Library (36801 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases
  • Kinases

References: we are preparing a list of scientific research reports with J047-0579 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J047-0579?
Check Price and Availability of J047-0579, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of J047-0579 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J047-0579
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J047-0579
  • 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 J047-0579 available by request