J047-0463 Screening compound: 4-(2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-3-methylbenzoic acid

J047-0463 Screening compound: 4-(2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-3-methylbenzoic acid
J047-0463 Screening compound: 4-(2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-3-methylbenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound J047-0463
4-(2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-3-methylbenzoic 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

J047-0463

Molecular Formula

C21H18N4O4S (C21 H18 N4 O4 S)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc(cc1)C(O)=O)c1NC(CSc1nnc(-c2cc(cccc3)c3o2)n1C)=O

InChI

InChI=1S/C21H18N4O4S/c1-12-9-14(20(27)28)7-8-15(12)22-18(26)11-30-21-24-23-19(25(21)2)17-10-13-5-3-4-6-16(13)29-17/h3-10H,11H2,1-2H3,(H,22,26)(H,27,28)

InChI Key

OTXVFYSPTXDDCM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09217098

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.671

Distribution Coefficient, logD

1.765

Water Solubility, LogSw

-3.89

Polar Surface Area

84.203

Acid Dissociation Constant (pKa)

5.50

Base Dissociation Constant (pKb)

2.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

J047-0463 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 J047-0463 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J047-0463?
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What is the minimum amount of J047-0463 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J047-0463
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J047-0463
  • 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 J047-0463 available by request