S458-0096 Screening compound: 3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-1,2,3-triazol-1-yl]-1-(4-methylbenzoyl)piperidine

S458-0096 Screening compound: 3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-1,2,3-triazol-1-yl]-1-(4-methylbenzoyl)piperidine
S458-0096 Screening compound: 3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-1,2,3-triazol-1-yl]-1-(4-methylbenzoyl)piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S458-0096
3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-1,2,3-triazol-1-yl]-1-(4-methylbenzoyl)piperidine

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

S458-0096

Molecular Formula

C18H20N6O2 (C18 H20 N6 O2)

Compound Name

3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-1,2,3-triazol-1-yl]-1-(4-methylbenzoyl)piperidine

IUPAC name

3-[4-(5-methyl-124-oxadiazol-3-yl)-1H-123-triazol-1-yl]-1-(4-methylbenzoyl)piperidine

SMILES

Cc1nc(-c2cn(C(CCC3)CN3C(c3ccc(C)cc3)=O)nn2)no1

InChI

InChI=1S/C18H20N6O2/c1-12-5-7-14(8-6-12)18(25)23-9-3-4-15(10-23)24-11-16(20-22-24)17-19-13(2)26-21-17/h5-8,11,15H,3-4,9-10H2,1-2H3/t15-/m0/s1

InChI Key

IKNNQHPMHDSDOE-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD29010560

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.796

Distribution Coefficient, logD

1.796

Water Solubility, LogSw

-1.87

Polar Surface Area

73.732

Acid Dissociation Constant (pKa)

22.77

Base Dissociation Constant (pKb)

3.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.90

S458-0096 in Drug Discovery

Included in Screening Libraries

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

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 S458-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S458-0096?
Check Price and Availability of S458-0096, 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 S458-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S458-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S458-0096
  • 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 S458-0096 available by request