S517-1001 Screening compound: 4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide

S517-1001 Screening compound: 4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
S517-1001 Screening compound: 4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S517-1001
4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide

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

S517-1001

Molecular Formula

C23H26FN5O (C23 H26 FN5 O)

Compound Name

4-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide

IUPAC name

4-[(4-benzyl-4H-124-triazol-3-yl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide

SMILES

O=C(NCc(cc1)ccc1F)N1CCC(Cc2nncn2Cc2ccccc2)CC1

InChI

InChI=1S/C23H26FN5O/c24-21-8-6-19(7-9-21)15-25-23(30)28-12-10-18(11-13-28)14-22-27-26-17-29(22)16-20-4-2-1-3-5-20/h1-9,17-18H,10-16H2,(H,25,30)

InChI Key

JSQAINXXGVIFFQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31979877

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.941

Distribution Coefficient, logD

2.941

Water Solubility, LogSw

-3.17

Polar Surface Area

52.091

Acid Dissociation Constant (pKa)

14.09

Base Dissociation Constant (pKb)

3.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.78

S517-1001 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S517-1001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S517-1001?
Check Price and Availability of S517-1001, 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 S517-1001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S517-1001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S517-1001
  • 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 S517-1001 available by request