S579-0542 Screening compound: 1-benzyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-2,4,5,6,7,7a-hexahydro-1H-indol-2-one

S579-0542 Screening compound: 1-benzyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-2,4,5,6,7,7a-hexahydro-1H-indol-2-one
S579-0542 Screening compound: 1-benzyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-2,4,5,6,7,7a-hexahydro-1H-indol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0542
1-benzyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-2,4,5,6,7,7a-hexahydro-1H-indol-2-one

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

S579-0542

Molecular Formula

C26H30N4O2 (C26 H30 N4 O2)

Compound Name

1-benzyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-2,4,5,6,7,7a-hexahydro-1H-indol-2-one

IUPAC name

1-benzyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-245677a-hexahydro-1H-indol-2-one

SMILES

O=C(CC1=C(CCCC2)C2N(Cc2ccccc2)C1=O)N(CC1)CCN1c1ncccc1

InChI

InChI=1S/C26H30N4O2/c31-25(29-16-14-28(15-17-29)24-12-6-7-13-27-24)18-22-21-10-4-5-11-23(21)30(26(22)32)19-20-8-2-1-3-9-20/h1-3,6-9,12-13,23H,4-5,10-11,14-19H2/t23-/m1/s1

InChI Key

SNDULRGKUZYINY-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD31960987

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.500

Distribution Coefficient, logD

3.491

Water Solubility, LogSw

-3.39

Polar Surface Area

44.145

Acid Dissociation Constant (pKa)

19.44

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.31

S579-0542 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

KRAS-Targeted Library (16000 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Hemic and lymphatic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Targets:
  • Kinases
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S579-0542 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of S579-0542 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0542
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0542
  • 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 S579-0542 available by request