S586-0842 Screening compound: N-[(4-fluorophenyl)methyl]-3-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazine-5-carboxamide

S586-0842 Screening compound: N-[(4-fluorophenyl)methyl]-3-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazine-5-carboxamide
S586-0842 Screening compound: N-[(4-fluorophenyl)methyl]-3-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S586-0842
N-[(4-fluorophenyl)methyl]-3-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazine-5-carboxamide

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

S586-0842

Molecular Formula

C20H25FN6O2 (C20 H25 FN6 O2)

Compound Name

N-[(4-fluorophenyl)methyl]-3-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazine-5-carboxamide

IUPAC name

N-[(4-fluorophenyl)methyl]-3-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H5H6H7H-[123]triazolo[15-a]pyrazine-5-carboxamide

SMILES

O=C(CCc1c(CN(CC2)C(NCc(cc3)ccc3F)=O)n2nn1)N1CCCC1

InChI

InChI=1S/C20H25FN6O2/c21-16-5-3-15(4-6-16)13-22-20(29)26-11-12-27-18(14-26)17(23-24-27)7-8-19(28)25-9-1-2-10-25/h3-6H,1-2,7-14H2,(H,22,29)

InChI Key

IDSDIKYBYAVJME-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31990236

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.734

Distribution Coefficient, logD

0.734

Water Solubility, LogSw

-1.90

Polar Surface Area

70.261

Acid Dissociation Constant (pKa)

14.23

Base Dissociation Constant (pKb)

2.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S586-0842 in Drug Discovery

Included in Screening Libraries

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S586-0842 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S586-0842?
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What is the minimum amount of S586-0842 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S586-0842
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S586-0842
  • 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 S586-0842 available by request