S728-0047 Screening compound: 1-(2-hydroxyethyl)-N-[(5-methylfuran-2-yl)methyl]-6-oxaspiro[2.5]octane-1-carboxamide

S728-0047 Screening compound: 1-(2-hydroxyethyl)-N-[(5-methylfuran-2-yl)methyl]-6-oxaspiro[2.5]octane-1-carboxamide
S728-0047 Screening compound: 1-(2-hydroxyethyl)-N-[(5-methylfuran-2-yl)methyl]-6-oxaspiro[2.5]octane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S728-0047
1-(2-hydroxyethyl)-N-[(5-methylfuran-2-yl)methyl]-6-oxaspiro[2.5]octane-1-carboxamide

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

S728-0047

Molecular Formula

C16H23NO4 (C16 H23 NO4)

Compound Name

1-(2-hydroxyethyl)-N-[(5-methylfuran-2-yl)methyl]-6-oxaspiro[2.5]octane-1-carboxamide

IUPAC name

1-(2-hydroxyethyl)-N-[(5-methylfuran-2-yl)methyl]-6-oxaspiro[2.5]octane-1-carboxamide

SMILES

Cc1ccc(CNC(C(CCO)(C2)C22CCOCC2)=O)o1

InChI

InChI=1S/C16H23NO4/c1-12-2-3-13(21-12)10-17-14(19)16(4-7-18)11-15(16)5-8-20-9-6-15/h2-3,18H,4-11H2,1H3,(H,17,19)/t16-/m1/s1

InChI Key

BRQDPTBENQOJQY-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD29016113

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

293.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.271

Distribution Coefficient, logD

1.271

Water Solubility, LogSw

-1.78

Polar Surface Area

56.922

Acid Dissociation Constant (pKa)

12.19

Base Dissociation Constant (pKb)

4.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

68.80

S728-0047 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S728-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S728-0047?
Check Price and Availability of S728-0047, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S728-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S728-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S728-0047
  • 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 S728-0047 available by request