S595-1160 Screening compound: 1-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

S595-1160 Screening compound: 1-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
S595-1160 Screening compound: 1-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S595-1160
1-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-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

S595-1160

Molecular Formula

C28H31N5O4 (C28 H31 N5 O4)

Compound Name

1-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

IUPAC name

1-(2-{5-[(4-methylphenoxy)methyl]-124-oxadiazol-3-yl}piperidin-1-yl)-4-[3-(4-methylphenyl)-124-oxadiazol-5-yl]butan-1-one

SMILES

Cc(cc1)ccc1-c1noc(CCCC(N(CCCC2)C2c2noc(COc3ccc(C)cc3)n2)=O)n1

InChI

InChI=1S/C28H31N5O4/c1-19-9-13-21(14-10-19)27-29-24(36-31-27)7-5-8-26(34)33-17-4-3-6-23(33)28-30-25(37-32-28)18-35-22-15-11-20(2)12-16-22/h9-16,23H,3-8,17-18H2,1-2H3/t23-/m0/s1

InChI Key

HBCRZVZKZSDJGE-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD31963729

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.744

Distribution Coefficient, logD

5.744

Water Solubility, LogSw

-5.40

Polar Surface Area

85.967

Acid Dissociation Constant (pKa)

23.66

Base Dissociation Constant (pKb)

-3.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.29

S595-1160 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)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S595-1160 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S595-1160?
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What is the minimum amount of S595-1160 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S595-1160
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S595-1160
  • 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 S595-1160 available by request