S781-0033 Screening compound: 1-(4-{[11-(phenylsulfonyl)-3-(3-pyridyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecin-7-yl]carbonyl}piperazino)-1-ethanone

S781-0033 Screening compound: 1-(4-{[11-(phenylsulfonyl)-3-(3-pyridyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecin-7-yl]carbonyl}piperazino)-1-ethanone
S781-0033 Screening compound: 1-(4-{[11-(phenylsulfonyl)-3-(3-pyridyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecin-7-yl]carbonyl}piperazino)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S781-0033
1-(4-{[11-(phenylsulfonyl)-3-(3-pyridyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecin-7-yl]carbonyl}piperazino)-1-ethanone

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

S781-0033

Molecular Formula

C28H35N7O4S (C28 H35 N7 O4 S)

Compound Name

1-(4-{[11-(phenylsulfonyl)-3-(3-pyridyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecin-7-yl]carbonyl}piperazino)-1-ethanone

IUPAC name

n/a

SMILES

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

InChI

InChI=1S/C28H35N7O4S/c1-22(36)32-17-19-33(20-18-32)28(37)23-8-6-14-34(40(38,39)25-9-3-2-4-10-25)15-12-26-30-31-27(35(26)16-11-23)24-7-5-13-29-21-24/h2-5,7,9-10,13,21,23H,6,8,11-12,14-20H2,1H3/t23-/m0/s1

InChI Key

FXTLSUPMGCCYKU-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD30461896

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

565.7

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

0.851

Distribution Coefficient, logD

0.764

Water Solubility, LogSw

-1.52

Polar Surface Area

100.143

Acid Dissociation Constant (pKa)

18.42

Base Dissociation Constant (pKb)

6.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.40

S781-0033 in Drug Discovery

Included in Screening Libraries

Macrocycles Library (2450 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S781-0033 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S781-0033?
Check Price and Availability of S781-0033, 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 S781-0033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S781-0033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S781-0033
  • 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 S781-0033 available by request