S585-0445 Screening compound: 1-{3-[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidino}-3-(4-methoxyphenyl)-1-propanone

S585-0445 Screening compound: 1-{3-[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidino}-3-(4-methoxyphenyl)-1-propanone
S585-0445 Screening compound: 1-{3-[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidino}-3-(4-methoxyphenyl)-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S585-0445
1-{3-[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidino}-3-(4-methoxyphenyl)-1-propanone

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

S585-0445

Molecular Formula

C24H31N5O3 (C24 H31 N5 O3)

Compound Name

1-{3-[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidino}-3-(4-methoxyphenyl)-1-propanone

IUPAC name

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

SMILES

COc1ccc(CCC(N(CCC2)CC2c2nnc(C3)n2CCN3C(C2CC2)=O)=O)cc1

InChI

InChI=1S/C24H31N5O3/c1-32-20-9-4-17(5-10-20)6-11-22(30)27-12-2-3-19(15-27)23-26-25-21-16-28(13-14-29(21)23)24(31)18-7-8-18/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3/t19-/m0/s1

InChI Key

KMSHTSMAKRXJMF-IBGZPJMESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.790

Distribution Coefficient, logD

1.789

Water Solubility, LogSw

-2.13

Polar Surface Area

65.442

Acid Dissociation Constant (pKa)

21.33

Base Dissociation Constant (pKb)

3.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

58.33

S585-0445 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 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 S585-0445 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S585-0445?
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What is the minimum amount of S585-0445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S585-0445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S585-0445
  • 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 S585-0445 available by request