S579-0758 Screening compound: N-{2-[cyclohexyl(methyl)amino]ethyl}-2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}acetamide

S579-0758 Screening compound: N-{2-[cyclohexyl(methyl)amino]ethyl}-2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}acetamide
S579-0758 Screening compound: N-{2-[cyclohexyl(methyl)amino]ethyl}-2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0758
N-{2-[cyclohexyl(methyl)amino]ethyl}-2-{1-[(4-fluorophenyl)methyl]-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

S579-0758

Molecular Formula

C26H36FN3O2 (C26 H36 FN3 O2)

Compound Name

N-{2-[cyclohexyl(methyl)amino]ethyl}-2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}acetamide

IUPAC name

N-{2-[cyclohexyl(methyl)amino]ethyl}-2-{1-[(4-fluorophenyl)methyl]-2-oxo-245677a-hexahydro-1H-indol-3-yl}acetamide

SMILES

CN(CCNC(CC1=C(CCCC2)C2N(Cc(cc2)ccc2F)C1=O)=O)C1CCCCC1

InChI

InChI=1S/C26H36FN3O2/c1-29(21-7-3-2-4-8-21)16-15-28-25(31)17-23-22-9-5-6-10-24(22)30(26(23)32)18-19-11-13-20(27)14-12-19/h11-14,21,24H,2-10,15-18H2,1H3,(H,28,31)/t24-/m0/s1

InChI Key

GCAQSMIXSIMVHX-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD31988352

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.325

Distribution Coefficient, logD

1.603

Water Solubility, LogSw

-3.46

Polar Surface Area

43.332

Acid Dissociation Constant (pKa)

13.76

Base Dissociation Constant (pKb)

9.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.54

S579-0758 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 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

Structure:
  • 3D
  • Mimetics
  • Mimetics
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S579-0758 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0758?
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What is the minimum amount of S579-0758 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0758
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0758
  • 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 S579-0758 available by request