S595-1167 Screening compound: 1-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butane-1,4-dione

S595-1167 Screening compound: 1-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butane-1,4-dione
S595-1167 Screening compound: 1-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butane-1,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S595-1167
1-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butane-1,4-dione

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

S595-1167

Molecular Formula

C27H29N5O5 (C27 H29 N5 O5)

Compound Name

1-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidin-1-yl)-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butane-1,4-dione

IUPAC name

1-(2-{5-[(4-methylphenoxy)methyl]-124-oxadiazol-3-yl}piperidin-1-yl)-4-(3-oxo-1234-tetrahydroquinoxalin-1-yl)butane-14-dione

SMILES

Cc(cc1)ccc1OCc1nc(C(CCCC2)N2C(CCC(N(C2)c(cccc3)c3NC2=O)=O)=O)no1

InChI

InChI=1S/C27H29N5O5/c1-18-9-11-19(12-10-18)36-17-24-29-27(30-37-24)22-8-4-5-15-31(22)25(34)13-14-26(35)32-16-23(33)28-20-6-2-3-7-21(20)32/h2-3,6-7,9-12,22H,4-5,8,13-17H2,1H3,(H,28,33)/t22-/m0/s1

InChI Key

SVFKBGKUYARLPJ-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD29015356

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.098

Distribution Coefficient, logD

3.097

Water Solubility, LogSw

-3.34

Polar Surface Area

94.515

Acid Dissociation Constant (pKa)

9.91

Base Dissociation Constant (pKb)

-1.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.00

S595-1167 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

GPCR Targeted Library (31838 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S595-1167 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S595-1167?
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What is the minimum amount of S595-1167 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S595-1167
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S595-1167
  • 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 S595-1167 available by request