S579-0621 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(1-benzyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)acetamide

S579-0621 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(1-benzyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)acetamide
S579-0621 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(1-benzyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0621
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(1-benzyl-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

S579-0621

Molecular Formula

C25H26N2O4 (C25 H26 N2 O4)

Compound Name

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

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-(1-benzyl-2-oxo-245677a-hexahydro-1H-indol-3-yl)acetamide

SMILES

O=C(CC1=C(CCCC2)C2N(Cc2ccccc2)C1=O)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C25H26N2O4/c28-24(26-14-18-10-11-22-23(12-18)31-16-30-22)13-20-19-8-4-5-9-21(19)27(25(20)29)15-17-6-2-1-3-7-17/h1-3,6-7,10-12,21H,4-5,8-9,13-16H2,(H,26,28)/t21-/m1/s1

InChI Key

RUMXRCBBQJTGNB-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD31988877

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.447

Distribution Coefficient, logD

3.447

Water Solubility, LogSw

-3.67

Polar Surface Area

57.568

Acid Dissociation Constant (pKa)

14.48

Base Dissociation Constant (pKb)

-0.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

S579-0621 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 S579-0621 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0621?
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What is the minimum amount of S579-0621 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0621
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0621
  • 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 S579-0621 available by request