S594-0564 Screening compound: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)ethan-1-one

S594-0564 Screening compound: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)ethan-1-one
S594-0564 Screening compound: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S594-0564
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)ethan-1-one

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

S594-0564

Molecular Formula

C21H24FN5O3 (C21 H24 FN5 O3)

Compound Name

2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)ethan-1-one

IUPAC name

2-(35-dimethyl-1H-pyrazol-1-yl)-1-(4-{5-[(4-fluorophenoxy)methyl]-124-oxadiazol-3-yl}piperidin-1-yl)ethan-1-one

SMILES

Cc1cc(C)nn1CC(N(CC1)CCC1c1noc(COc(cc2)ccc2F)n1)=O

InChI

InChI=1S/C21H24FN5O3/c1-14-11-15(2)27(24-14)12-20(28)26-9-7-16(8-10-26)21-23-19(30-25-21)13-29-18-5-3-17(22)4-6-18/h3-6,11,16H,7-10,12-13H2,1-2H3

InChI Key

URQOTPAOOJVDIA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31990006

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.892

Distribution Coefficient, logD

1.892

Water Solubility, LogSw

-2.41

Polar Surface Area

68.937

Acid Dissociation Constant (pKa)

25.22

Base Dissociation Constant (pKb)

0.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.86

S594-0564 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S594-0564 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S594-0564?
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What is the minimum amount of S594-0564 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S594-0564
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S594-0564
  • 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 S594-0564 available by request