S781-0206 Screening compound: 11-(benzenesulfonyl)-3-(pyridin-3-yl)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]triazolo[4,3-a]1,5-diazacycloundecane-7-carboxylic acid

S781-0206 Screening compound: 11-(benzenesulfonyl)-3-(pyridin-3-yl)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]triazolo[4,3-a]1,5-diazacycloundecane-7-carboxylic acid
S781-0206 Screening compound: 11-(benzenesulfonyl)-3-(pyridin-3-yl)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]triazolo[4,3-a]1,5-diazacycloundecane-7-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S781-0206
11-(benzenesulfonyl)-3-(pyridin-3-yl)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]triazolo[4,3-a]1,5-diazacycloundecane-7-carboxylic 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

S781-0206

Molecular Formula

C22H25N5O4S (C22 H25 N5 O4 S)

Compound Name

11-(benzenesulfonyl)-3-(pyridin-3-yl)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]triazolo[4,3-a]1,5-diazacycloundecane-7-carboxylic acid

IUPAC name

11-(benzenesulfonyl)-3-(pyridin-3-yl)-5H6H7H8H9H10H11H12H13H-[124]triazolo[43-a]15-diazacycloundecane-7-carboxylic acid

SMILES

OC(C(CCC1)CCn2c(-c3cnccc3)nnc2CCN1S(c1ccccc1)(=O)=O)=O

InChI

InChI=1S/C22H25N5O4S/c28-22(29)17-7-5-13-26(32(30,31)19-8-2-1-3-9-19)14-11-20-24-25-21(27(20)15-10-17)18-6-4-12-23-16-18/h1-4,6,8-9,12,16-17H,5,7,10-11,13-15H2,(H,28,29)/t17-/m0/s1

InChI Key

WWZFSMVBSQOTGO-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD30463946

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

455.54

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.782

Distribution Coefficient, logD

-1.560

Water Solubility, LogSw

-1.58

Polar Surface Area

94.707

Acid Dissociation Constant (pKa)

5.06

Base Dissociation Constant (pKb)

6.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.36

S781-0206 in Drug Discovery

Included in Screening Libraries

Macrocycles Library (2450 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
Structure:
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S781-0206 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S781-0206?
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What is the minimum amount of S781-0206 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S781-0206
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S781-0206
  • 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 S781-0206 available by request