S579-0039 Screening compound: 3-{2-[3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-1,4,5,6,7,7a-hexahydro-2H-indol-2-one

S579-0039 Screening compound: 3-{2-[3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-1,4,5,6,7,7a-hexahydro-2H-indol-2-one
S579-0039 Screening compound: 3-{2-[3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-1,4,5,6,7,7a-hexahydro-2H-indol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0039
3-{2-[3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-1,4,5,6,7,7a-hexahydro-2H-indol-2-one

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

S579-0039

Molecular Formula

C19H22N2O2 (C19 H22 N2 O2)

Compound Name

3-{2-[3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-1,4,5,6,7,7a-hexahydro-2H-indol-2-one

IUPAC name

3-[2-oxo-2-(1234-tetrahydroisoquinolin-2-yl)ethyl]-245677a-hexahydro-1H-indol-2-one

SMILES

O=C(CC1=C(CCCC2)C2NC1=O)N(CC1)Cc2c1cccc2

InChI

InChI=1S/C19H22N2O2/c22-18(21-10-9-13-5-1-2-6-14(13)12-21)11-16-15-7-3-4-8-17(15)20-19(16)23/h1-2,5-6,17H,3-4,7-12H2,(H,20,23)/t17-/m1/s1

InChI Key

CCQNDFZNWKNPBP-QGZVFWFLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

310.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.410

Distribution Coefficient, logD

2.410

Water Solubility, LogSw

-2.62

Polar Surface Area

42.067

Acid Dissociation Constant (pKa)

12.55

Base Dissociation Constant (pKb)

-1.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.37

S579-0039 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

GPCR Targeted Library (31838 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:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S579-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0039?
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What is the minimum amount of S579-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0039
  • 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 S579-0039 available by request