S453-0112 Screening compound: 2-{2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl}-N-methyl-N-(3-methylphenyl)acetamide

S453-0112 Screening compound: 2-{2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl}-N-methyl-N-(3-methylphenyl)acetamide
S453-0112 Screening compound: 2-{2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl}-N-methyl-N-(3-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S453-0112
2-{2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl}-N-methyl-N-(3-methylphenyl)acetamide

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

S453-0112

Molecular Formula

C17H21N3O4 (C17 H21 N3 O4)

Compound Name

2-{2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl}-N-methyl-N-(3-methylphenyl)acetamide

IUPAC name

2-{24-dioxo-8-oxa-13-diazaspiro[4.5]decan-3-yl}-N-methyl-N-(3-methylphenyl)acetamide

SMILES

Cc1cccc(N(C)C(CN(C(C2(CCOCC2)N2)=O)C2=O)=O)c1

InChI

InChI=1S/C17H21N3O4/c1-12-4-3-5-13(10-12)19(2)14(21)11-20-15(22)17(18-16(20)23)6-8-24-9-7-17/h3-5,10H,6-9,11H2,1-2H3,(H,18,23)

InChI Key

KAQWABAAAIJHFL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29009800

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.37

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.014

Distribution Coefficient, logD

1.014

Water Solubility, LogSw

-2.18

Polar Surface Area

64.859

Acid Dissociation Constant (pKa)

11.79

Base Dissociation Constant (pKb)

0.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.10

S453-0112 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Antiviral Library (67538 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Hemic and lymphatic
  • Nervous system
  • Cancer
  • Endocrine
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S453-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S453-0112?
Check Price and Availability of S453-0112, 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 S453-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S453-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S453-0112
  • 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 S453-0112 available by request