S585-0974 Screening compound: 2-methoxy-1-{3-[7-(3-thienylcarbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidino}-1-ethanone

S585-0974 Screening compound: 2-methoxy-1-{3-[7-(3-thienylcarbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidino}-1-ethanone
S585-0974 Screening compound: 2-methoxy-1-{3-[7-(3-thienylcarbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidino}-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S585-0974
2-methoxy-1-{3-[7-(3-thienylcarbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidino}-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

S585-0974

Molecular Formula

C18H23N5O3S (C18 H23 N5 O3 S)

Compound Name

2-methoxy-1-{3-[7-(3-thienylcarbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidino}-1-ethanone

IUPAC name

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

SMILES

COCC(N(CCC1)CC1c1nnc(C2)n1CCN2C(c1cscc1)=O)=O

InChI

InChI=1S/C18H23N5O3S/c1-26-11-16(24)21-5-2-3-13(9-21)17-20-19-15-10-22(6-7-23(15)17)18(25)14-4-8-27-12-14/h4,8,12-13H,2-3,5-7,9-11H2,1H3/t13-/m0/s1

InChI Key

UZFYGZPNSUNUAN-ZDUSSCGKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.253

Distribution Coefficient, logD

-0.253

Water Solubility, LogSw

-1.68

Polar Surface Area

67.089

Acid Dissociation Constant (pKa)

21.18

Base Dissociation Constant (pKb)

4.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

S585-0974 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)

MCE-18 Trends in Medicinal Chemistry (51288 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 S585-0974 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S585-0974?
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What is the minimum amount of S585-0974 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S585-0974
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S585-0974
  • 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 S585-0974 available by request