S781-0168 Screening compound: 11-(BENZENESULFONYL)-N-(2-METHYLPROPYL)-3-(PYRIDIN-3-YL)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]TRIAZOLO[4,3-A]1,5-DIAZACYCLOUNDECANE-7-CARBOXAMIDE

S781-0168 Screening compound: 11-(BENZENESULFONYL)-N-(2-METHYLPROPYL)-3-(PYRIDIN-3-YL)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]TRIAZOLO[4,3-A]1,5-DIAZACYCLOUNDECANE-7-CARBOXAMIDE
S781-0168 Screening compound: 11-(BENZENESULFONYL)-N-(2-METHYLPROPYL)-3-(PYRIDIN-3-YL)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]TRIAZOLO[4,3-A]1,5-DIAZACYCLOUNDECANE-7-CARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound S781-0168
11-(BENZENESULFONYL)-N-(2-METHYLPROPYL)-3-(PYRIDIN-3-YL)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]TRIAZOLO[4,3-A]1,5-DIAZACYCLOUNDECANE-7-CARBOXAMIDE

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

S781-0168

Molecular Formula

C26H34N6O3S (C26 H34 N6 O3 S)

Compound Name

11-(BENZENESULFONYL)-N-(2-METHYLPROPYL)-3-(PYRIDIN-3-YL)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]TRIAZOLO[4,3-A]1,5-DIAZACYCLOUNDECANE-7-CARBOXAMIDE

IUPAC name

11-(benzenesulfonyl)-N-(2-methylpropyl)-3-(pyridin-3-yl)-5H6H7H8H9H10H11H12H13H-[124]triazolo[43-a]15-diazacycloundecane-7-carboxamide

SMILES

CC(C)CNC(C(CCC1)CCn2c(-c3cnccc3)nnc2CCN1S(c1ccccc1)(=O)=O)=O

InChI

InChI=1S/C26H34N6O3S/c1-20(2)18-28-26(33)21-9-7-15-31(36(34,35)23-10-4-3-5-11-23)16-13-24-29-30-25(32(24)17-12-21)22-8-6-14-27-19-22/h3-6,8,10-11,14,19-21H,7,9,12-13,15-18H2,1-2H3,(H,28,33)/t21-/m0/s1

InChI Key

ZAQLZVGJJNPETB-NRFANRHFSA-N

MDL Number (MFCD)

MFCD30461902

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.66

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.206

Distribution Coefficient, logD

2.119

Water Solubility, LogSw

-2.15

Polar Surface Area

90.984

Acid Dissociation Constant (pKa)

14.52

Base Dissociation Constant (pKb)

6.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.15

S781-0168 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Macrocycles Library (2450 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S781-0168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S781-0168?
Check Price and Availability of S781-0168, 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 S781-0168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S781-0168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S781-0168
  • 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 S781-0168 available by request