S428-0957 Screening compound: 1-{1-[(4-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carbonyl}-4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidine

S428-0957 Screening compound: 1-{1-[(4-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carbonyl}-4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidine
S428-0957 Screening compound: 1-{1-[(4-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carbonyl}-4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S428-0957
1-{1-[(4-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carbonyl}-4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-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

S428-0957

Molecular Formula

C26H31FN4O3 (C26 H31 FN4 O3)

Compound Name

1-{1-[(4-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carbonyl}-4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidine

IUPAC name

1-{1-[(4-fluorophenyl)methyl]-25-dimethyl-1H-pyrrole-3-carbonyl}-4-[3-(oxan-4-yl)-124-oxadiazol-5-yl]piperidine

SMILES

Cc1cc(C(N(CC2)CCC2c2nc(C3CCOCC3)no2)=O)c(C)n1Cc(cc1)ccc1F

InChI

InChI=1S/C26H31FN4O3/c1-17-15-23(18(2)31(17)16-19-3-5-22(27)6-4-19)26(32)30-11-7-21(8-12-30)25-28-24(29-34-25)20-9-13-33-14-10-20/h3-6,15,20-21H,7-14,16H2,1-2H3

InChI Key

SVDWLOFHCOPTHL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31960086

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.067

Distribution Coefficient, logD

4.067

Water Solubility, LogSw

-4.02

Polar Surface Area

58.315

Acid Dissociation Constant (pKa)

26.40

Base Dissociation Constant (pKb)

-1.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S428-0957 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 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

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S428-0957 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S428-0957?
Check Price and Availability of S428-0957, 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 S428-0957 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S428-0957
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S428-0957
  • 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 S428-0957 available by request