S428-1294 Screening compound: 5-(1-{5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)-3-(oxan-4-yl)-1,2,4-oxadiazole

S428-1294 Screening compound: 5-(1-{5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)-3-(oxan-4-yl)-1,2,4-oxadiazole
S428-1294 Screening compound: 5-(1-{5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)-3-(oxan-4-yl)-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S428-1294
5-(1-{5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)-3-(oxan-4-yl)-1,2,4-oxadiazole

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

S428-1294

Molecular Formula

C28H32N6O3 (C28 H32 N6 O3)

Compound Name

5-(1-{5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)-3-(oxan-4-yl)-1,2,4-oxadiazole

IUPAC name

5-(1-{57-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[15-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)-3-(oxan-4-yl)-124-oxadiazole

SMILES

Cc1ccc(Cc2c(C)n3ncc(C(N(CC4)CC4c4nc(C5CCOCC5)no4)=O)c3nc2C)cc1

InChI

InChI=1S/C28H32N6O3/c1-17-4-6-20(7-5-17)14-23-18(2)30-26-24(15-29-34(26)19(23)3)28(35)33-11-8-22(16-33)27-31-25(32-37-27)21-9-12-36-13-10-21/h4-7,15,21-22H,8-14,16H2,1-3H3/t22-/m1/s1

InChI Key

KESZCYRIKCXXQD-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD31960195

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.315

Distribution Coefficient, logD

4.315

Water Solubility, LogSw

-4.23

Polar Surface Area

76.945

Acid Dissociation Constant (pKa)

22.73

Base Dissociation Constant (pKb)

2.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.43

S428-1294 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S428-1294 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S428-1294?
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What is the minimum amount of S428-1294 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S428-1294
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S428-1294
  • 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 S428-1294 available by request