S585-1902 Screening compound: 1-{3-[7-(pyrimidine-2-carbonyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl}ethan-1-one

S585-1902 Screening compound: 1-{3-[7-(pyrimidine-2-carbonyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl}ethan-1-one
S585-1902 Screening compound: 1-{3-[7-(pyrimidine-2-carbonyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S585-1902
1-{3-[7-(pyrimidine-2-carbonyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl}ethan-1-one

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

S585-1902

Molecular Formula

C17H21N7O2 (C17 H21 N7 O2)

Compound Name

1-{3-[7-(pyrimidine-2-carbonyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl}ethan-1-one

IUPAC name

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

SMILES

CC(N(CCC1)CC1c1nnc(C2)n1CCN2C(c1ncccn1)=O)=O

InChI

InChI=1S/C17H21N7O2/c1-12(25)22-7-2-4-13(10-22)16-21-20-14-11-23(8-9-24(14)16)17(26)15-18-5-3-6-19-15/h3,5-6,13H,2,4,7-11H2,1H3/t13-/m0/s1

InChI Key

BBFVZYVSZRYCOF-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD31954267

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.4

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-1.576

Distribution Coefficient, logD

-1.576

Water Solubility, LogSw

-0.44

Polar Surface Area

78.078

Acid Dissociation Constant (pKa)

21.33

Base Dissociation Constant (pKb)

6.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.94

S585-1902 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS MPO Library (28609 compounds)

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)

Ion Channels Focused Library (26372 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics
  • Cyclic compounds
  • Mimetics
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S585-1902 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S585-1902?
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What is the minimum amount of S585-1902 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S585-1902
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S585-1902
  • 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 S585-1902 available by request