S428-1227 Screening compound: 3',5'-dimethyl-5-{3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1'-propyl-1H,1'H-3,4'-bipyrazole

S428-1227 Screening compound: 3',5'-dimethyl-5-{3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1'-propyl-1H,1'H-3,4'-bipyrazole
S428-1227 Screening compound: 3',5'-dimethyl-5-{3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1'-propyl-1H,1'H-3,4'-bipyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S428-1227
3',5'-dimethyl-5-{3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1'-propyl-1H,1'H-3,4'-bipyrazole

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

S428-1227

Molecular Formula

C23H31N7O3 (C23 H31 N7 O3)

Compound Name

3',5'-dimethyl-5-{3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1'-propyl-1H,1'H-3,4'-bipyrazole

IUPAC name

3'5'-dimethyl-5-{3-[3-(oxan-4-yl)-124-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1'-propyl-1H1'H-34'-bipyrazole

SMILES

CCCn1nc(C)c(-c2n[nH]c(C(N(CC3)CC3c3nc(C4CCOCC4)no3)=O)c2)c1C

InChI

InChI=1S/C23H31N7O3/c1-4-8-30-15(3)20(14(2)27-30)18-12-19(26-25-18)23(31)29-9-5-17(13-29)22-24-21(28-33-22)16-6-10-32-11-7-16/h12,16-17H,4-11,13H2,1-3H3,(H,25,26)/t17-/m1/s1

InChI Key

KIPHYBPVHKKFNZ-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD31960093

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.718

Distribution Coefficient, logD

2.718

Water Solubility, LogSw

-2.83

Polar Surface Area

93.714

Acid Dissociation Constant (pKa)

10.26

Base Dissociation Constant (pKb)

3.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.87

S428-1227 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • Epigenetic
Structure:
  • Mimetics
  • Mimetics
Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system

References: we are preparing a list of scientific research reports with S428-1227 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S428-1227?
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What is the minimum amount of S428-1227 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S428-1227
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S428-1227
  • 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 S428-1227 available by request