S579-0682 Screening compound: 2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-(3-methoxyphenyl)acetamide

S579-0682 Screening compound: 2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-(3-methoxyphenyl)acetamide
S579-0682 Screening compound: 2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-(3-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0682
2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-(3-methoxyphenyl)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

S579-0682

Molecular Formula

C24H25FN2O3 (C24 H25 FN2 O3)

Compound Name

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

IUPAC name

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

SMILES

COc1cccc(NC(CC2=C(CCCC3)C3N(Cc(cc3)ccc3F)C2=O)=O)c1

InChI

InChI=1S/C24H25FN2O3/c1-30-19-6-4-5-18(13-19)26-23(28)14-21-20-7-2-3-8-22(20)27(24(21)29)15-16-9-11-17(25)12-10-16/h4-6,9-13,22H,2-3,7-8,14-15H2,1H3,(H,26,28)/t22-/m0/s1

InChI Key

PJUURTMGJNJMMX-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD31985772

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.967

Distribution Coefficient, logD

3.967

Water Solubility, LogSw

-4.14

Polar Surface Area

46.674

Acid Dissociation Constant (pKa)

11.51

Base Dissociation Constant (pKb)

2.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

S579-0682 in Drug Discovery

Included in Screening Libraries

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 S579-0682 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0682?
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What is the minimum amount of S579-0682 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0682
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0682
  • 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 S579-0682 available by request