S791-0852 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-7-phenyl-8-[(pyridin-4-yl)methyl]-1,4,8-triazacycloundecan-5-one

S791-0852 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-7-phenyl-8-[(pyridin-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
S791-0852 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-7-phenyl-8-[(pyridin-4-yl)methyl]-1,4,8-triazacycloundecan-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S791-0852
1-(2,1,3-benzothiadiazole-4-sulfonyl)-7-phenyl-8-[(pyridin-4-yl)methyl]-1,4,8-triazacycloundecan-5-one

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

S791-0852

Molecular Formula

C26H28N6O3S2 (C26 H28 N6 O3 S2)

Compound Name

1-(2,1,3-benzothiadiazole-4-sulfonyl)-7-phenyl-8-[(pyridin-4-yl)methyl]-1,4,8-triazacycloundecan-5-one

IUPAC name

1-(213-benzothiadiazole-4-sulfonyl)-7-phenyl-8-[(pyridin-4-yl)methyl]-148-triazacycloundecan-5-one

SMILES

O=C(CC(c1ccccc1)N(Cc1ccncc1)CCC1)NCCN1S(c1cccc2nsnc12)(=O)=O

InChI

InChI=1S/C26H28N6O3S2/c33-25-18-23(21-6-2-1-3-7-21)31(19-20-10-12-27-13-11-20)15-5-16-32(17-14-28-25)37(34,35)24-9-4-8-22-26(24)30-36-29-22/h1-4,6-13,23H,5,14-19H2,(H,28,33)/t23-/m1/s1

InChI Key

XFVCLQBTOSICND-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD30461918

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

536.68

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.157

Distribution Coefficient, logD

2.133

Water Solubility, LogSw

-2.58

Polar Surface Area

90.813

Acid Dissociation Constant (pKa)

13.23

Base Dissociation Constant (pKb)

6.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.77

S791-0852 in Drug Discovery

Included in Screening Libraries

Macrocycles Library (2450 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S791-0852 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S791-0852?
Check Price and Availability of S791-0852, 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 S791-0852 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S791-0852
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S791-0852
  • 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 S791-0852 available by request