S579-0686 Screening compound: N-cyclohexyl-2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}acetamide

S579-0686 Screening compound: N-cyclohexyl-2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}acetamide
S579-0686 Screening compound: N-cyclohexyl-2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0686
N-cyclohexyl-2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}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

S579-0686

Molecular Formula

C23H29FN2O2 (C23 H29 FN2 O2)

Compound Name

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

IUPAC name

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

SMILES

O=C(CC1=C(CCCC2)C2N(Cc(cc2)ccc2F)C1=O)NC1CCCCC1

InChI

InChI=1S/C23H29FN2O2/c24-17-12-10-16(11-13-17)15-26-21-9-5-4-8-19(21)20(23(26)28)14-22(27)25-18-6-2-1-3-7-18/h10-13,18,21H,1-9,14-15H2,(H,25,27)/t21-/m0/s1

InChI Key

KIPXLPGBWZNYSK-NRFANRHFSA-N

MDL Number (MFCD)

MFCD31983103

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.854

Distribution Coefficient, logD

3.854

Water Solubility, LogSw

-3.97

Polar Surface Area

40.178

Acid Dissociation Constant (pKa)

15.45

Base Dissociation Constant (pKb)

5.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.52

S579-0686 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 S579-0686 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0686?
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What is the minimum amount of S579-0686 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0686
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0686
  • 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 S579-0686 available by request