S585-0444 Screening compound: 1-{3-[7-(CYCLOPROPYLCARBONYL)-5,6,7,8-TETRAHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-3-YL]PIPERIDINO}-4-PHENYL-1-BUTANONE

S585-0444 Screening compound: 1-{3-[7-(CYCLOPROPYLCARBONYL)-5,6,7,8-TETRAHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-3-YL]PIPERIDINO}-4-PHENYL-1-BUTANONE
S585-0444 Screening compound: 1-{3-[7-(CYCLOPROPYLCARBONYL)-5,6,7,8-TETRAHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-3-YL]PIPERIDINO}-4-PHENYL-1-BUTANONE alternative view

Chemical Structure Depiction of ChemDiv screening compound S585-0444
1-{3-[7-(CYCLOPROPYLCARBONYL)-5,6,7,8-TETRAHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-3-YL]PIPERIDINO}-4-PHENYL-1-BUTANONE

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

S585-0444

Molecular Formula

C24H31N5O2 (C24 H31 N5 O2)

Compound Name

1-{3-[7-(CYCLOPROPYLCARBONYL)-5,6,7,8-TETRAHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-3-YL]PIPERIDINO}-4-PHENYL-1-BUTANONE

IUPAC name

1-(3-{7-cyclopropanecarbonyl-5H6H7H8H-[124]triazolo[43-a]pyrazin-3-yl}piperidin-1-yl)-4-phenylbutan-1-one

SMILES

O=C(CCCc1ccccc1)N(CCC1)CC1c1nnc(C2)n1CCN2C(C1CC1)=O

InChI

InChI=1S/C24H31N5O2/c30-22(10-4-8-18-6-2-1-3-7-18)27-13-5-9-20(16-27)23-26-25-21-17-28(14-15-29(21)23)24(31)19-11-12-19/h1-3,6-7,19-20H,4-5,8-17H2/t20-/m0/s1

InChI Key

QWRPCFQQIRFJET-FQEVSTJZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.388

Distribution Coefficient, logD

2.388

Water Solubility, LogSw

-2.44

Polar Surface Area

57.899

Acid Dissociation Constant (pKa)

21.33

Base Dissociation Constant (pKb)

3.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

58.33

S585-0444 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral HBV Library (10007 compounds)

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

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

TLR-8 ligands Library (674 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

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

References: we are preparing a list of scientific research reports with S585-0444 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S585-0444?
Check Price and Availability of S585-0444, 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 S585-0444 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S585-0444
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S585-0444
  • 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 S585-0444 available by request