J047-0291 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetamide

J047-0291 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetamide
J047-0291 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J047-0291
2-{[5-(1-benzofuran-2-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetamide

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

J047-0291

Molecular Formula

C23H22N6O3S (C23 H22 N6 O3 S)

Compound Name

2-{[5-(1-benzofuran-2-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetamide

IUPAC name

2-{[5-(1-benzofuran-2-yl)-4-ethyl-4H-124-triazol-3-yl]sulfanyl}-N-(13-dimethyl-2-oxo-23-dihydro-1H-13-benzodiazol-5-yl)acetamide

SMILES

CCn1c(SCC(Nc(cc2)cc(N3C)c2N(C)C3=O)=O)nnc1-c1cc(cccc2)c2o1

InChI

InChI=1S/C23H22N6O3S/c1-4-29-21(19-11-14-7-5-6-8-18(14)32-19)25-26-22(29)33-13-20(30)24-15-9-10-16-17(12-15)28(3)23(31)27(16)2/h5-12H,4,13H2,1-3H3,(H,24,30)

InChI Key

JQKDZEMDAOYHCK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09215915

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.911

Distribution Coefficient, logD

3.911

Water Solubility, LogSw

-3.96

Polar Surface Area

73.092

Acid Dissociation Constant (pKa)

11.72

Base Dissociation Constant (pKb)

0.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

J047-0291 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-Inflammatory Library (24602 compounds)

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

Hsp90-Targeted Library (11355 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system

References: we are preparing a list of scientific research reports with J047-0291 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J047-0291?
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What is the minimum amount of J047-0291 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J047-0291
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J047-0291
  • 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 J047-0291 available by request