S789-0427 Screening compound: N~1~-[(1S)-1-benzyl-2-oxo-2-(5-oxo-1-oxa-4,8-diazacycloundecanyl)ethyl]-4-(2,5-dimethyl-1H-pyrrol-1-yl)benzamide

S789-0427 Screening compound: N~1~-[(1S)-1-benzyl-2-oxo-2-(5-oxo-1-oxa-4,8-diazacycloundecanyl)ethyl]-4-(2,5-dimethyl-1H-pyrrol-1-yl)benzamide
S789-0427 Screening compound: N~1~-[(1S)-1-benzyl-2-oxo-2-(5-oxo-1-oxa-4,8-diazacycloundecanyl)ethyl]-4-(2,5-dimethyl-1H-pyrrol-1-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S789-0427
N~1~-[(1S)-1-benzyl-2-oxo-2-(5-oxo-1-oxa-4,8-diazacycloundecanyl)ethyl]-4-(2,5-dimethyl-1H-pyrrol-1-yl)benzamide

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

S789-0427

Molecular Formula

C30H36N4O4 (C30 H36 N4 O4)

Compound Name

N~1~-[(1S)-1-benzyl-2-oxo-2-(5-oxo-1-oxa-4,8-diazacycloundecanyl)ethyl]-4-(2,5-dimethyl-1H-pyrrol-1-yl)benzamide

IUPAC name

n/a

SMILES

Cc1ccc(C)n1-c(cc1)ccc1C(N[C@@H](Cc1ccccc1)C(N(CCCOCCN1)CCC1=O)=O)=O

InChI

InChI=1S/C30H36N4O4/c1-22-9-10-23(2)34(22)26-13-11-25(12-14-26)29(36)32-27(21-24-7-4-3-5-8-24)30(37)33-17-6-19-38-20-16-31-28(35)15-18-33/h3-5,7-14,27H,6,15-21H2,1-2H3,(H,31,35)(H,32,36)/t27-/m0/s1

InChI Key

XLIPWTUANHCYPZ-MHZLTWQESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.64

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.177

Distribution Coefficient, logD

2.177

Water Solubility, LogSw

-2.63

Polar Surface Area

77.082

Acid Dissociation Constant (pKa)

10.82

Base Dissociation Constant (pKb)

0.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.70

S789-0427 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 S789-0427 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S789-0427?
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What is the minimum amount of S789-0427 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S789-0427
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S789-0427
  • 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 S789-0427 available by request