S579-0597 Screening compound: 2-(1-benzyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

S579-0597 Screening compound: 2-(1-benzyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
S579-0597 Screening compound: 2-(1-benzyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0597
2-(1-benzyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]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

S579-0597

Molecular Formula

C27H29N3O2 (C27 H29 N3 O2)

Compound Name

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

IUPAC name

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

SMILES

O=C(CC1=C(CCCC2)C2N(Cc2ccccc2)C1=O)NCCc1c[nH]c2c1cccc2

InChI

InChI=1S/C27H29N3O2/c31-26(28-15-14-20-17-29-24-12-6-4-10-21(20)24)16-23-22-11-5-7-13-25(22)30(27(23)32)18-19-8-2-1-3-9-19/h1-4,6,8-10,12,17,25,29H,5,7,11,13-16,18H2,(H,28,31)/t25-/m1/s1

InChI Key

IPZJAWUXBXHLTI-RUZDIDTESA-N

MDL Number (MFCD)

MFCD29011176

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.55

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.660

Distribution Coefficient, logD

3.660

Water Solubility, LogSw

-4.04

Polar Surface Area

50.165

Acid Dissociation Constant (pKa)

14.28

Base Dissociation Constant (pKb)

0.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

S579-0597 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

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

CORONAVIRUS Library (20774 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

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
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 S579-0597 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0597?
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What is the minimum amount of S579-0597 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0597
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0597
  • 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 S579-0597 available by request