8015-0842 Screening compound: 2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)acetamide

8015-0842 Screening compound: 2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)acetamide
8015-0842 Screening compound: 2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-0842
2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-1,3-dihydro-2-benzofuran-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

8015-0842

Molecular Formula

C19H16N4O3S (C19 H16 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Cc(n1-c2ccccc2)nnc1SCC(Nc(cc1)cc(CO2)c1C2=O)=O

InChI

InChI=1S/C19H16N4O3S/c1-12-21-22-19(23(12)15-5-3-2-4-6-15)27-11-17(24)20-14-7-8-16-13(9-14)10-26-18(16)25/h2-9H,10-11H2,1H3,(H,20,24)

InChI Key

UMLQZNQBQVYNQW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03855343

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.706

Distribution Coefficient, logD

1.706

Water Solubility, LogSw

-2.85

Polar Surface Area

71.483

Acid Dissociation Constant (pKa)

11.12

Base Dissociation Constant (pKb)

2.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

8015-0842 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

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

Dark Chemical Matter Library (18430 compounds)

NOTUM (Wnt signaling) Library (3881 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 8015-0842 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-0842?
Check Price and Availability of 8015-0842, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8015-0842 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-0842
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-0842
  • 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 8015-0842 available by request