S595-0561 Screening compound: 2-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine

S595-0561 Screening compound: 2-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine
S595-0561 Screening compound: 2-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S595-0561
2-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1-(3-methyl-1H-pyrazole-5-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

S595-0561

Molecular Formula

C19H20FN5O3 (C19 H20 FN5 O3)

Compound Name

2-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine

IUPAC name

2-{5-[(4-fluorophenoxy)methyl]-124-oxadiazol-3-yl}-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine

SMILES

Cc1n[nH]c(C(N(CCCC2)C2c2noc(COc(cc3)ccc3F)n2)=O)c1

InChI

InChI=1S/C19H20FN5O3/c1-12-10-15(23-22-12)19(26)25-9-3-2-4-16(25)18-21-17(28-24-18)11-27-14-7-5-13(20)6-8-14/h5-8,10,16H,2-4,9,11H2,1H3,(H,22,23)/t16-/m0/s1

InChI Key

AETWGKDIGJIGAF-INIZCTEOSA-N

MDL Number (MFCD)

MFCD30466893

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.787

Distribution Coefficient, logD

2.786

Water Solubility, LogSw

-3.17

Polar Surface Area

77.719

Acid Dissociation Constant (pKa)

8.94

Base Dissociation Constant (pKb)

2.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.84

S595-0561 in Drug Discovery

Included in Screening Libraries

Bcl2-PPI Inhibitors Library (12246 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S595-0561 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S595-0561?
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What is the minimum amount of S595-0561 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S595-0561
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S595-0561
  • 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 S595-0561 available by request