S579-0458 Screening compound: N-(3-fluorophenyl)-2-[1-(2-methoxyethyl)-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl]acetamide

S579-0458 Screening compound: N-(3-fluorophenyl)-2-[1-(2-methoxyethyl)-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl]acetamide
S579-0458 Screening compound: N-(3-fluorophenyl)-2-[1-(2-methoxyethyl)-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0458
N-(3-fluorophenyl)-2-[1-(2-methoxyethyl)-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

S579-0458

Molecular Formula

C19H23FN2O3 (C19 H23 FN2 O3)

Compound Name

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

IUPAC name

N-(3-fluorophenyl)-2-[1-(2-methoxyethyl)-2-oxo-245677a-hexahydro-1H-indol-3-yl]acetamide

SMILES

COCCN(C(CCCC1)C1=C1CC(Nc2cccc(F)c2)=O)C1=O

InChI

InChI=1S/C19H23FN2O3/c1-25-10-9-22-17-8-3-2-7-15(17)16(19(22)24)12-18(23)21-14-6-4-5-13(20)11-14/h4-6,11,17H,2-3,7-10,12H2,1H3,(H,21,23)/t17-/m1/s1

InChI Key

CLCYJRJETZKLBJ-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD31985480

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.4

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

2.599

Distribution Coefficient, logD

2.599

Water Solubility, LogSw

-2.96

Polar Surface Area

47.723

Acid Dissociation Constant (pKa)

10.61

Base Dissociation Constant (pKb)

0.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.37

S579-0458 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S579-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0458?
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What is the minimum amount of S579-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0458
  • 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 S579-0458 available by request