S585-0286 Screening compound: [3-(7-cyclopentyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidino](2-pyridyl)methanone

S585-0286 Screening compound: [3-(7-cyclopentyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidino](2-pyridyl)methanone
S585-0286 Screening compound: [3-(7-cyclopentyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidino](2-pyridyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S585-0286
[3-(7-cyclopentyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidino](2-pyridyl)methanone

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

S585-0286

Molecular Formula

C21H28N6O (C21 H28 N6 O)

Compound Name

[3-(7-cyclopentyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidino](2-pyridyl)methanone

IUPAC name

2-(3-{7-cyclopentyl-5H6H7H8H-[124]triazolo[43-a]pyrazin-3-yl}piperidine-1-carbonyl)pyridine

SMILES

O=C(c1ncccc1)N(CCC1)CC1c1nnc(C2)n1CCN2C1CCCC1

InChI

InChI=1S/C21H28N6O/c28-21(18-9-3-4-10-22-18)26-11-5-6-16(14-26)20-24-23-19-15-25(12-13-27(19)20)17-7-1-2-8-17/h3-4,9-10,16-17H,1-2,5-8,11-15H2/t16-/m0/s1

InChI Key

VHTADTDQWPZHCB-INIZCTEOSA-N

MDL Number (MFCD)

MFCD31976926

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.146

Distribution Coefficient, logD

0.991

Water Solubility, LogSw

-1.75

Polar Surface Area

53.954

Acid Dissociation Constant (pKa)

21.37

Base Dissociation Constant (pKb)

7.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.90

S585-0286 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS BBB Library (22607 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

TLR-8 ligands Library (674 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Female
  • Skin
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
Targets:
  • Others

References: we are preparing a list of scientific research reports with S585-0286 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S585-0286?
Check Price and Availability of S585-0286, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S585-0286 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S585-0286
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S585-0286
  • 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 S585-0286 available by request