S595-1391 Screening compound: 2-(5-{[(4-fluorophenyl)methoxy]methyl}-1,2,4-oxadiazol-3-yl)-1-{5-methyl-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}piperidine

S595-1391 Screening compound: 2-(5-{[(4-fluorophenyl)methoxy]methyl}-1,2,4-oxadiazol-3-yl)-1-{5-methyl-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}piperidine
S595-1391 Screening compound: 2-(5-{[(4-fluorophenyl)methoxy]methyl}-1,2,4-oxadiazol-3-yl)-1-{5-methyl-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S595-1391
2-(5-{[(4-fluorophenyl)methoxy]methyl}-1,2,4-oxadiazol-3-yl)-1-{5-methyl-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}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

S595-1391

Molecular Formula

C27H31FN6O4 (C27 H31 FN6 O4)

Compound Name

2-(5-{[(4-fluorophenyl)methoxy]methyl}-1,2,4-oxadiazol-3-yl)-1-{5-methyl-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}piperidine

IUPAC name

2-(5-{[(4-fluorophenyl)methoxy]methyl}-124-oxadiazol-3-yl)-1-{5-methyl-4-[(345-trimethyl-1H-pyrazol-1-yl)methyl]-12-oxazole-3-carbonyl}piperidine

SMILES

Cc1c(C)n(Cc2c(C)onc2C(N(CCCC2)C2c2noc(COCc(cc3)ccc3F)n2)=O)nc1C

InChI

InChI=1S/C27H31FN6O4/c1-16-17(2)30-34(18(16)3)13-22-19(4)37-31-25(22)27(35)33-12-6-5-7-23(33)26-29-24(38-32-26)15-36-14-20-8-10-21(28)11-9-20/h8-11,23H,5-7,12-15H2,1-4H3/t23-/m0/s1

InChI Key

SQPMRFBVOFIFLI-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD31962701

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.365

Distribution Coefficient, logD

3.364

Water Solubility, LogSw

-3.36

Polar Surface Area

92.600

Acid Dissociation Constant (pKa)

24.19

Base Dissociation Constant (pKb)

4.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.44

S595-1391 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)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with S595-1391 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S595-1391?
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What is the minimum amount of S595-1391 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S595-1391
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S595-1391
  • 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 S595-1391 available by request