S579-0747 Screening compound: 1-[(4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-2,4,5,6,7,7a-hexahydro-1H-indol-2-one

S579-0747 Screening compound: 1-[(4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-2,4,5,6,7,7a-hexahydro-1H-indol-2-one
S579-0747 Screening compound: 1-[(4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-2,4,5,6,7,7a-hexahydro-1H-indol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0747
1-[(4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-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

S579-0747

Molecular Formula

C25H28FN5O2 (C25 H28 FN5 O2)

Compound Name

1-[(4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-2,4,5,6,7,7a-hexahydro-1H-indol-2-one

IUPAC name

1-[(4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-245677a-hexahydro-1H-indol-2-one

SMILES

O=C(CC1=C(CCCC2)C2N(Cc(cc2)ccc2F)C1=O)N(CC1)CCN1c1ncccn1

InChI

InChI=1S/C25H28FN5O2/c26-19-8-6-18(7-9-19)17-31-22-5-2-1-4-20(22)21(24(31)33)16-23(32)29-12-14-30(15-13-29)25-27-10-3-11-28-25/h3,6-11,22H,1-2,4-5,12-17H2/t22-/m0/s1

InChI Key

MDXKMVSTDIVCNJ-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD31961194

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.026

Distribution Coefficient, logD

3.026

Water Solubility, LogSw

-3.03

Polar Surface Area

53.996

Acid Dissociation Constant (pKa)

19.44

Base Dissociation Constant (pKb)

2.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.00

S579-0747 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 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:
  • Antiviral
  • Infections
  • Immune system
  • 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 S579-0747 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0747?
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What is the minimum amount of S579-0747 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0747
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0747
  • 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 S579-0747 available by request