S791-1045 Screening compound: 2-({8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-5-oxo-7-phenyl-1,4,8-triazacycloundecanyl}methyl)benzonitrile

S791-1045 Screening compound: 2-({8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-5-oxo-7-phenyl-1,4,8-triazacycloundecanyl}methyl)benzonitrile
S791-1045 Screening compound: 2-({8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-5-oxo-7-phenyl-1,4,8-triazacycloundecanyl}methyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S791-1045
2-({8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-5-oxo-7-phenyl-1,4,8-triazacycloundecanyl}methyl)benzonitrile

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

S791-1045

Molecular Formula

C26H30N6O3S (C26 H30 N6 O3 S)

Compound Name

2-({8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-5-oxo-7-phenyl-1,4,8-triazacycloundecanyl}methyl)benzonitrile

IUPAC name

2-({8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-5-oxo-7-phenyl-148-triazacycloundecan-1-yl}methyl)benzonitrile

SMILES

Cn1cnc(S(N(CCCN(Cc(cccc2)c2C#N)CCNC(C2)=O)C2c2ccccc2)(=O)=O)c1

InChI

InChI=1S/C26H30N6O3S/c1-30-19-26(29-20-30)36(34,35)32-14-7-13-31(18-23-11-6-5-10-22(23)17-27)15-12-28-25(33)16-24(32)21-8-3-2-4-9-21/h2-6,8-11,19-20,24H,7,12-16,18H2,1H3,(H,28,33)/t24-/m0/s1

InChI Key

PHXFZIWOGVWYST-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD30464162

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

506.63

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.578

Distribution Coefficient, logD

1.559

Water Solubility, LogSw

-2.69

Polar Surface Area

90.511

Acid Dissociation Constant (pKa)

12.57

Base Dissociation Constant (pKb)

6.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.62

S791-1045 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 S791-1045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S791-1045?
Check Price and Availability of S791-1045, 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 S791-1045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S791-1045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S791-1045
  • 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 S791-1045 available by request