J047-0586 Screening compound: 3-(2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid

J047-0586 Screening compound: 3-(2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid
J047-0586 Screening compound: 3-(2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound J047-0586
3-(2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid

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

J047-0586

Molecular Formula

C25H18N4O4S (C25 H18 N4 O4 S)

Compound Name

3-(2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid

IUPAC name

3-(2-{[5-(1-benzofuran-2-yl)-4-phenyl-4H-124-triazol-3-yl]sulfanyl}acetamido)benzoic acid

SMILES

OC(c1cccc(NC(CSc2nnc(-c3cc(cccc4)c4o3)n2-c2ccccc2)=O)c1)=O

InChI

InChI=1S/C25H18N4O4S/c30-22(26-18-9-6-8-17(13-18)24(31)32)15-34-25-28-27-23(29(25)19-10-2-1-3-11-19)21-14-16-7-4-5-12-20(16)33-21/h1-14H,15H2,(H,26,30)(H,31,32)

InChI Key

ANPMGJDEQBURJY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09476108

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.426

Distribution Coefficient, logD

2.540

Water Solubility, LogSw

-6.38

Polar Surface Area

84.563

Acid Dissociation Constant (pKa)

4.51

Base Dissociation Constant (pKb)

-0.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.00

J047-0586 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with J047-0586 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J047-0586?
Check Price and Availability of J047-0586, 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 J047-0586 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J047-0586
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J047-0586
  • 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 J047-0586 available by request