8016-2788 Screening compound: 2-[(5-anilino-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-(1-oxo-1,3-dihydro-5-isobenzofuranyl)acetamide

8016-2788 Screening compound: 2-[(5-anilino-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-(1-oxo-1,3-dihydro-5-isobenzofuranyl)acetamide
8016-2788 Screening compound: 2-[(5-anilino-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-(1-oxo-1,3-dihydro-5-isobenzofuranyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-2788
2-[(5-anilino-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-(1-oxo-1,3-dihydro-5-isobenzofuranyl)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

8016-2788

Molecular Formula

C24H19N5O3S (C24 H19 N5 O3 S)

Compound Name

2-[(5-anilino-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-(1-oxo-1,3-dihydro-5-isobenzofuranyl)acetamide

IUPAC name

N-(1-oxo-13-dihydro-2-benzofuran-5-yl)-2-{[4-phenyl-5-(phenylamino)-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

O=C(CSc1nnc(Nc2ccccc2)n1-c1ccccc1)Nc(cc1)cc(CO2)c1C2=O

InChI

InChI=1S/C24H19N5O3S/c30-21(25-18-11-12-20-16(13-18)14-32-22(20)31)15-33-24-28-27-23(26-17-7-3-1-4-8-17)29(24)19-9-5-2-6-10-19/h1-13H,14-15H2,(H,25,30)(H,26,27)

InChI Key

ZAGMXSVGWROHRS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05855181

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.631

Distribution Coefficient, logD

3.631

Water Solubility, LogSw

-3.97

Polar Surface Area

81.526

Acid Dissociation Constant (pKa)

11.12

Base Dissociation Constant (pKb)

2.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.33

8016-2788 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8016-2788 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-2788?
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What is the minimum amount of 8016-2788 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-2788
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-2788
  • 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 8016-2788 available by request