S579-0661 Screening compound: 2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-(2-phenylethyl)acetamide

S579-0661 Screening compound: 2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-(2-phenylethyl)acetamide
S579-0661 Screening compound: 2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-(2-phenylethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0661
2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-(2-phenylethyl)acetamide

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

S579-0661

Molecular Formula

C25H27FN2O2 (C25 H27 FN2 O2)

Compound Name

2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-(2-phenylethyl)acetamide

IUPAC name

2-{1-[(4-fluorophenyl)methyl]-2-oxo-245677a-hexahydro-1H-indol-3-yl}-N-(2-phenylethyl)acetamide

SMILES

O=C(CC1=C(CCCC2)C2N(Cc(cc2)ccc2F)C1=O)NCCc1ccccc1

InChI

InChI=1S/C25H27FN2O2/c26-20-12-10-19(11-13-20)17-28-23-9-5-4-8-21(23)22(25(28)30)16-24(29)27-15-14-18-6-2-1-3-7-18/h1-3,6-7,10-13,23H,4-5,8-9,14-17H2,(H,27,29)/t23-/m0/s1

InChI Key

ZMQOYYNQAJWIDI-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD31979772

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.338

Distribution Coefficient, logD

3.338

Water Solubility, LogSw

-3.52

Polar Surface Area

40.294

Acid Dissociation Constant (pKa)

14.35

Base Dissociation Constant (pKb)

4.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

S579-0661 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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

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

References: we are preparing a list of scientific research reports with S579-0661 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0661?
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What is the minimum amount of S579-0661 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0661
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0661
  • 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 S579-0661 available by request