S781-0226 Screening compound: 11-benzoyl-N~7~-ethyl-3-(3-pyridyl)-N~7~-(4-pyridylmethyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine-7-carboxamide

S781-0226 Screening compound: 11-benzoyl-N~7~-ethyl-3-(3-pyridyl)-N~7~-(4-pyridylmethyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine-7-carboxamide
S781-0226 Screening compound: 11-benzoyl-N~7~-ethyl-3-(3-pyridyl)-N~7~-(4-pyridylmethyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S781-0226
11-benzoyl-N~7~-ethyl-3-(3-pyridyl)-N~7~-(4-pyridylmethyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine-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

S781-0226

Molecular Formula

C31H35N7O2 (C31 H35 N7 O2)

Compound Name

11-benzoyl-N~7~-ethyl-3-(3-pyridyl)-N~7~-(4-pyridylmethyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine-7-carboxamide

IUPAC name

n/a

SMILES

CCN(Cc1ccncc1)C(C(CCC1)CCn2c(-c3cnccc3)nnc2CCN1C(c1ccccc1)=O)=O

InChI

InChI=1S/C31H35N7O2/c1-2-36(23-24-12-17-32-18-13-24)30(39)26-11-7-19-37(31(40)25-8-4-3-5-9-25)20-15-28-34-35-29(38(28)21-14-26)27-10-6-16-33-22-27/h3-6,8-10,12-13,16-18,22,26H,2,7,11,14-15,19-21,23H2,1H3/t26-/m0/s1

InChI Key

IGKHYAQKYCENNA-SANMLTNESA-N

MDL Number (MFCD)

MFCD30464498

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

537.66

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.491

Distribution Coefficient, logD

1.404

Water Solubility, LogSw

-1.09

Polar Surface Area

76.601

Acid Dissociation Constant (pKa)

18.42

Base Dissociation Constant (pKb)

6.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.50

S781-0226 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 S781-0226 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S781-0226?
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What is the minimum amount of S781-0226 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S781-0226
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S781-0226
  • 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 S781-0226 available by request