S454-0488 Screening compound: 1-(3-bromobenzoyl)-4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}piperidine

S454-0488 Screening compound: 1-(3-bromobenzoyl)-4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}piperidine
S454-0488 Screening compound: 1-(3-bromobenzoyl)-4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S454-0488
1-(3-bromobenzoyl)-4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}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

S454-0488

Molecular Formula

C19H21BrN6O2 (C19 H21 BrN6 O2)

Compound Name

1-(3-bromobenzoyl)-4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}piperidine

IUPAC name

1-(3-bromobenzoyl)-4-{4-[3-(propan-2-yl)-124-oxadiazol-5-yl]-1H-123-triazol-1-yl}piperidine

SMILES

CC(C)c1noc(-c2cn(C(CC3)CCN3C(c3cccc(Br)c3)=O)nn2)n1

InChI

InChI=1S/C19H21BrN6O2/c1-12(2)17-21-18(28-23-17)16-11-26(24-22-16)15-6-8-25(9-7-15)19(27)13-4-3-5-14(20)10-13/h3-5,10-12,15H,6-9H2,1-2H3

InChI Key

UCUKQCCHLOWJIH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29010352

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.32

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.439

Distribution Coefficient, logD

3.439

Water Solubility, LogSw

-3.45

Polar Surface Area

74.570

Acid Dissociation Constant (pKa)

24.02

Base Dissociation Constant (pKb)

3.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.10

S454-0488 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 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)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S454-0488 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S454-0488?
Check Price and Availability of S454-0488, 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 S454-0488 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S454-0488
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S454-0488
  • 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 S454-0488 available by request