S579-0718 Screening compound: N-[(2,5-difluorophenyl)methyl]-2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}acetamide

S579-0718 Screening compound: N-[(2,5-difluorophenyl)methyl]-2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}acetamide
S579-0718 Screening compound: N-[(2,5-difluorophenyl)methyl]-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 S579-0718
N-[(2,5-difluorophenyl)methyl]-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

S579-0718

Molecular Formula

C24H23F3N2O2 (C24 H23 F3 N2 O2)

Compound Name

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

IUPAC name

N-[(25-difluorophenyl)methyl]-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)NCc(cc(cc1)F)c1F

InChI

InChI=1S/C24H23F3N2O2/c25-17-7-5-15(6-8-17)14-29-22-4-2-1-3-19(22)20(24(29)31)12-23(30)28-13-16-11-18(26)9-10-21(16)27/h5-11,22H,1-4,12-14H2,(H,28,30)/t22-/m1/s1

InChI Key

WLHNHZLMUWQGQN-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD31983970

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.144

Distribution Coefficient, logD

4.144

Water Solubility, LogSw

-4.21

Polar Surface Area

40.453

Acid Dissociation Constant (pKa)

12.97

Base Dissociation Constant (pKb)

-2.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

S579-0718 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 S579-0718 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0718?
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What is the minimum amount of S579-0718 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0718
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0718
  • 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 S579-0718 available by request