S585-1119 Screening compound: 1-[3-[1-(ethylsulfonyl)-3-piperidyl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(3-methylphenoxy)-1-ethanone

S585-1119 Screening compound: 1-[3-[1-(ethylsulfonyl)-3-piperidyl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(3-methylphenoxy)-1-ethanone
S585-1119 Screening compound: 1-[3-[1-(ethylsulfonyl)-3-piperidyl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(3-methylphenoxy)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S585-1119
1-[3-[1-(ethylsulfonyl)-3-piperidyl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(3-methylphenoxy)-1-ethanone

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

S585-1119

Molecular Formula

C21H29N5O4S (C21 H29 N5 O4 S)

Compound Name

1-[3-[1-(ethylsulfonyl)-3-piperidyl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(3-methylphenoxy)-1-ethanone

IUPAC name

1-{3-[1-(ethanesulfonyl)piperidin-3-yl]-5H6H7H8H-[124]triazolo[43-a]pyrazin-7-yl}-2-(3-methylphenoxy)ethan-1-one

SMILES

CCS(N(CCC1)CC1c1nnc(C2)n1CCN2C(COc1cc(C)ccc1)=O)(=O)=O

InChI

InChI=1S/C21H29N5O4S/c1-3-31(28,29)25-9-5-7-17(13-25)21-23-22-19-14-24(10-11-26(19)21)20(27)15-30-18-8-4-6-16(2)12-18/h4,6,8,12,17H,3,5,7,9-11,13-15H2,1-2H3/t17-/m0/s1

InChI Key

FVWSFZXRHMYVLU-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD31953754

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.905

Distribution Coefficient, logD

0.905

Water Solubility, LogSw

-2.16

Polar Surface Area

80.103

Acid Dissociation Constant (pKa)

21.33

Base Dissociation Constant (pKb)

5.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.14

S585-1119 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S585-1119 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S585-1119?
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What is the minimum amount of S585-1119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S585-1119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S585-1119
  • 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 S585-1119 available by request