S428-1217 Screening compound: {4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-ethyl-3-isoxazolyl}[3-(3-tetrahydro-2H-pyran-4-yl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methanone

S428-1217 Screening compound: {4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-ethyl-3-isoxazolyl}[3-(3-tetrahydro-2H-pyran-4-yl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methanone
S428-1217 Screening compound: {4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-ethyl-3-isoxazolyl}[3-(3-tetrahydro-2H-pyran-4-yl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S428-1217
{4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-ethyl-3-isoxazolyl}[3-(3-tetrahydro-2H-pyran-4-yl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methanone

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

S428-1217

Molecular Formula

C23H30N6O4 (C23 H30 N6 O4)

Compound Name

{4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-ethyl-3-isoxazolyl}[3-(3-tetrahydro-2H-pyran-4-yl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methanone

IUPAC name

5-(1-{4-[(35-dimethyl-1H-pyrazol-4-yl)methyl]-5-ethyl-12-oxazole-3-carbonyl}pyrrolidin-3-yl)-3-(oxan-4-yl)-124-oxadiazole

SMILES

CCc1c(Cc2c(C)[nH]nc2C)c(C(N(CC2)CC2c2nc(C3CCOCC3)no2)=O)no1

InChI

InChI=1S/C23H30N6O4/c1-4-19-18(11-17-13(2)25-26-14(17)3)20(27-32-19)23(30)29-8-5-16(12-29)22-24-21(28-33-22)15-6-9-31-10-7-15/h15-16H,4-12H2,1-3H3,(H,25,26)/t16-/m1/s1

InChI Key

DMISYWQVHVFXKF-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD31960069

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.219

Distribution Coefficient, logD

3.218

Water Solubility, LogSw

-3.07

Polar Surface Area

102.317

Acid Dissociation Constant (pKa)

14.52

Base Dissociation Constant (pKb)

4.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.87

S428-1217 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S428-1217 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S428-1217?
Check Price and Availability of S428-1217, 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 S428-1217 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S428-1217
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S428-1217
  • 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 S428-1217 available by request