S781-0178 Screening compound: 3-[11-(benzenesulfonyl)-7-(4-methylpiperidine-1-carbonyl)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]triazolo[4,3-a]1,5-diazacycloundecan-3-yl]pyridine

S781-0178 Screening compound: 3-[11-(benzenesulfonyl)-7-(4-methylpiperidine-1-carbonyl)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]triazolo[4,3-a]1,5-diazacycloundecan-3-yl]pyridine
S781-0178 Screening compound: 3-[11-(benzenesulfonyl)-7-(4-methylpiperidine-1-carbonyl)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]triazolo[4,3-a]1,5-diazacycloundecan-3-yl]pyridine alternative view

Chemical Structure Depiction of ChemDiv screening compound S781-0178
3-[11-(benzenesulfonyl)-7-(4-methylpiperidine-1-carbonyl)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]triazolo[4,3-a]1,5-diazacycloundecan-3-yl]pyridine

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

S781-0178

Molecular Formula

C28H36N6O3S (C28 H36 N6 O3 S)

Compound Name

3-[11-(benzenesulfonyl)-7-(4-methylpiperidine-1-carbonyl)-5H,6H,7H,8H,9H,10H,11H,12H,13H-[1,2,4]triazolo[4,3-a]1,5-diazacycloundecan-3-yl]pyridine

IUPAC name

3-[11-(benzenesulfonyl)-7-(4-methylpiperidine-1-carbonyl)-5H6H7H8H9H10H11H12H13H-[124]triazolo[43-a]15-diazacycloundecan-3-yl]pyridine

SMILES

CC(CC1)CCN1C(C(CCC1)CCn2c(-c3cnccc3)nnc2CCN1S(c1ccccc1)(=O)=O)=O

InChI

InChI=1S/C28H36N6O3S/c1-22-11-17-32(18-12-22)28(35)23-8-6-16-33(38(36,37)25-9-3-2-4-10-25)19-14-26-30-31-27(34(26)20-13-23)24-7-5-15-29-21-24/h2-5,7,9-10,15,21-23H,6,8,11-14,16-20H2,1H3/t23-/m0/s1

InChI Key

CZUGEPVBIIBGAI-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD30461904

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

536.7

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.539

Distribution Coefficient, logD

2.452

Water Solubility, LogSw

-2.20

Polar Surface Area

82.948

Acid Dissociation Constant (pKa)

18.42

Base Dissociation Constant (pKb)

6.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S781-0178 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 S781-0178 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S781-0178?
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What is the minimum amount of S781-0178 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S781-0178
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S781-0178
  • 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 S781-0178 available by request