S579-0249 Screening compound: 2-(1-methyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

S579-0249 Screening compound: 2-(1-methyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
S579-0249 Screening compound: 2-(1-methyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-[3-(1H-pyrazol-1-yl)propyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0249
2-(1-methyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-[3-(1H-pyrazol-1-yl)propyl]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

S579-0249

Molecular Formula

C17H24N4O2 (C17 H24 N4 O2)

Compound Name

2-(1-methyl-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

IUPAC name

2-(1-methyl-2-oxo-245677a-hexahydro-1H-indol-3-yl)-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

SMILES

CN(C(CCCC1)C1=C1CC(NCCCn2nccc2)=O)C1=O

InChI

InChI=1S/C17H24N4O2/c1-20-15-7-3-2-6-13(15)14(17(20)23)12-16(22)18-8-4-10-21-11-5-9-19-21/h5,9,11,15H,2-4,6-8,10,12H2,1H3,(H,18,22)/t15-/m1/s1

InChI Key

JYFVZHVOZWFPLF-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD31987550

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

316.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.069

Distribution Coefficient, logD

0.069

Water Solubility, LogSw

-0.70

Polar Surface Area

55.104

Acid Dissociation Constant (pKa)

14.83

Base Dissociation Constant (pKb)

1.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

58.82

S579-0249 in Drug Discovery

Included in Screening Libraries

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

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S579-0249 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0249?
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What is the minimum amount of S579-0249 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0249
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0249
  • 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 S579-0249 available by request