S458-0106 Screening compound: (2E)-3-(furan-2-yl)-1-{3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}prop-2-en-1-one

S458-0106 Screening compound: (2E)-3-(furan-2-yl)-1-{3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}prop-2-en-1-one
S458-0106 Screening compound: (2E)-3-(furan-2-yl)-1-{3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}prop-2-en-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S458-0106
(2E)-3-(furan-2-yl)-1-{3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}prop-2-en-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

S458-0106

Molecular Formula

C17H18N6O3 (C17 H18 N6 O3)

Compound Name

(2E)-3-(furan-2-yl)-1-{3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}prop-2-en-1-one

IUPAC name

(2E)-3-(furan-2-yl)-1-{3-[4-(5-methyl-124-oxadiazol-3-yl)-1H-123-triazol-1-yl]piperidin-1-yl}prop-2-en-1-one

SMILES

Cc1nc(-c2cn(C(CCC3)CN3C(/C=C/c3ccco3)=O)nn2)no1

InChI

InChI=1S/C17H18N6O3/c1-12-18-17(20-26-12)15-11-23(21-19-15)13-4-2-8-22(10-13)16(24)7-6-14-5-3-9-25-14/h3,5-7,9,11,13H,2,4,8,10H2,1H3/t13-/m0/s1

InChI Key

RZSPPAQTNCFFLQ-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD29011095

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.195

Distribution Coefficient, logD

1.195

Water Solubility, LogSw

-1.47

Polar Surface Area

80.953

Acid Dissociation Constant (pKa)

22.93

Base Dissociation Constant (pKb)

2.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

S458-0106 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with S458-0106 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S458-0106?
Check Price and Availability of S458-0106, 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 S458-0106 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S458-0106
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S458-0106
  • 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 S458-0106 available by request