S579-0701 Screening compound: 2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-(3-methoxypropyl)acetamide

S579-0701 Screening compound: 2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-(3-methoxypropyl)acetamide
S579-0701 Screening compound: 2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-(3-methoxypropyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0701
2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-(3-methoxypropyl)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

S579-0701

Molecular Formula

C21H27FN2O3 (C21 H27 FN2 O3)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C21H27FN2O3/c1-27-12-4-11-23-20(25)13-18-17-5-2-3-6-19(17)24(21(18)26)14-15-7-9-16(22)10-8-15/h7-10,19H,2-6,11-14H2,1H3,(H,23,25)/t19-/m0/s1

InChI Key

JQKYUYRSXPWXJX-IBGZPJMESA-N

MDL Number (MFCD)

MFCD31990709

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.46

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

2.096

Distribution Coefficient, logD

2.096

Water Solubility, LogSw

-2.69

Polar Surface Area

48.908

Acid Dissociation Constant (pKa)

15.48

Base Dissociation Constant (pKb)

5.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.38

S579-0701 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 S579-0701 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0701?
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What is the minimum amount of S579-0701 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0701
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0701
  • 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 S579-0701 available by request