S517-0931 Screening compound: 1-{4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-cyclopentylethan-1-one

S517-0931 Screening compound: 1-{4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-cyclopentylethan-1-one
S517-0931 Screening compound: 1-{4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-cyclopentylethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S517-0931
1-{4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-cyclopentylethan-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

S517-0931

Molecular Formula

C22H30N4O (C22 H30 N4 O)

Compound Name

1-{4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-cyclopentylethan-1-one

IUPAC name

1-{4-[(4-benzyl-4H-124-triazol-3-yl)methyl]piperidin-1-yl}-2-cyclopentylethan-1-one

SMILES

O=C(CC1CCCC1)N1CCC(Cc2nncn2Cc2ccccc2)CC1

InChI

InChI=1S/C22H30N4O/c27-22(15-18-6-4-5-7-18)25-12-10-19(11-13-25)14-21-24-23-17-26(21)16-20-8-2-1-3-9-20/h1-3,8-9,17-19H,4-7,10-16H2

InChI Key

IEBBODKFSAZFPG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31977434

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.51

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.272

Distribution Coefficient, logD

3.272

Water Solubility, LogSw

-3.20

Polar Surface Area

41.978

Acid Dissociation Constant (pKa)

19.60

Base Dissociation Constant (pKb)

3.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

59.09

S517-0931 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

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

CORONAVIRUS Library (20774 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with S517-0931 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S517-0931?
Check Price and Availability of S517-0931, 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 S517-0931 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S517-0931
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S517-0931
  • 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 S517-0931 available by request