J047-0040 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(5-bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one

J047-0040 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(5-bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one
J047-0040 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(5-bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J047-0040
2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(5-bromo-2,3-dihydro-1H-indol-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

J047-0040

Molecular Formula

C21H17BrN4O2S (C21 H17 BrN4 O2 S)

Compound Name

2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(5-bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one

IUPAC name

2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}-1-(5-bromo-23-dihydro-1H-indol-1-yl)ethan-1-one

SMILES

Cn1c(SCC(N(CC2)c(cc3)c2cc3Br)=O)nnc1-c1cc(cccc2)c2o1

InChI

InChI=1S/C21H17BrN4O2S/c1-25-20(18-11-14-4-2-3-5-17(14)28-18)23-24-21(25)29-12-19(27)26-9-8-13-10-15(22)6-7-16(13)26/h2-7,10-11H,8-9,12H2,1H3

InChI Key

JGHRKDXFIMLIRA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09216121

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.673

Distribution Coefficient, logD

4.673

Water Solubility, LogSw

-4.95

Polar Surface Area

48.767

Acid Dissociation Constant (pKa)

18.39

Base Dissociation Constant (pKb)

2.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

J047-0040 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Targeted Diversity Library (40567 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with J047-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of J047-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J047-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J047-0040
  • 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 J047-0040 available by request