S579-0391 Screening compound: 3-(2-{4-[(4-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1-(propan-2-yl)-2,4,5,6,7,7a-hexahydro-1H-indol-2-one

S579-0391 Screening compound: 3-(2-{4-[(4-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1-(propan-2-yl)-2,4,5,6,7,7a-hexahydro-1H-indol-2-one
S579-0391 Screening compound: 3-(2-{4-[(4-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1-(propan-2-yl)-2,4,5,6,7,7a-hexahydro-1H-indol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0391
3-(2-{4-[(4-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1-(propan-2-yl)-2,4,5,6,7,7a-hexahydro-1H-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

S579-0391

Molecular Formula

C25H35N3O2 (C25 H35 N3 O2)

Compound Name

3-(2-{4-[(4-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1-(propan-2-yl)-2,4,5,6,7,7a-hexahydro-1H-indol-2-one

IUPAC name

3-(2-{4-[(4-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1-(propan-2-yl)-245677a-hexahydro-1H-indol-2-one

SMILES

CC(C)N(C(CCCC1)C1=C1CC(N2CCN(Cc3ccc(C)cc3)CC2)=O)C1=O

InChI

InChI=1S/C25H35N3O2/c1-18(2)28-23-7-5-4-6-21(23)22(25(28)30)16-24(29)27-14-12-26(13-15-27)17-20-10-8-19(3)9-11-20/h8-11,18,23H,4-7,12-17H2,1-3H3/t23-/m1/s1

InChI Key

CRHZWWQYRIOLKM-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD31978568

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.193

Distribution Coefficient, logD

3.099

Water Solubility, LogSw

-3.13

Polar Surface Area

35.906

Acid Dissociation Constant (pKa)

19.87

Base Dissociation Constant (pKb)

6.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

S579-0391 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Bcl2-PPI Inhibitors Library (12246 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

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S579-0391 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0391?
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What is the minimum amount of S579-0391 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0391
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0391
  • 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 S579-0391 available by request