J047-0090 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-bromo-2-methylphenyl)acetamide

J047-0090 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-bromo-2-methylphenyl)acetamide
J047-0090 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-bromo-2-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J047-0090
2-{[5-(1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-bromo-2-methylphenyl)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

J047-0090

Molecular Formula

C22H19BrN4O2S (C22 H19 BrN4 O2 S)

Compound Name

2-{[5-(1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-bromo-2-methylphenyl)acetamide

IUPAC name

2-{[5-(1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl]sulfanyl}-N-(4-bromo-2-methylphenyl)acetamide

SMILES

Cc(cc(cc1)Br)c1NC(CSc1nnc(-c2cc(cccc3)c3o2)n1CC=C)=O

InChI

InChI=1S/C22H19BrN4O2S/c1-3-10-27-21(19-12-15-6-4-5-7-18(15)29-19)25-26-22(27)30-13-20(28)24-17-9-8-16(23)11-14(17)2/h3-9,11-12H,1,10,13H2,2H3,(H,24,28)

InChI Key

HCCPIPDCTJMHQE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04382218

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.495

Distribution Coefficient, logD

5.495

Water Solubility, LogSw

-6.18

Polar Surface Area

54.964

Acid Dissociation Constant (pKa)

10.76

Base Dissociation Constant (pKb)

-0.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

J047-0090 in Drug Discovery

Included in Screening Libraries

Protein Kinases Inhibitors Library (36801 compounds)

Included in 1.7M Stock Database

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 J047-0090 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of J047-0090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J047-0090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J047-0090
  • 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 J047-0090 available by request