S431-1228 Screening compound: [4-(4-methylpiperazino)-1-oxa-9-azaspiro[5.5]undec-9-yl](3-phenyl-1H-pyrazol-5-yl)methanone

S431-1228 Screening compound: [4-(4-methylpiperazino)-1-oxa-9-azaspiro[5.5]undec-9-yl](3-phenyl-1H-pyrazol-5-yl)methanone
S431-1228 Screening compound: [4-(4-methylpiperazino)-1-oxa-9-azaspiro[5.5]undec-9-yl](3-phenyl-1H-pyrazol-5-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S431-1228
[4-(4-methylpiperazino)-1-oxa-9-azaspiro[5.5]undec-9-yl](3-phenyl-1H-pyrazol-5-yl)methanone

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

S431-1228

Molecular Formula

C24H33N5O2 (C24 H33 N5 O2)

Compound Name

[4-(4-methylpiperazino)-1-oxa-9-azaspiro[5.5]undec-9-yl](3-phenyl-1H-pyrazol-5-yl)methanone

IUPAC name

4-(4-methylpiperazin-1-yl)-9-(3-phenyl-1H-pyrazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecane

SMILES

CN(CC1)CCN1C1CC(CC2)(CCN2C(c2cc(-c3ccccc3)n[nH]2)=O)OCC1

InChI

InChI=1S/C24H33N5O2/c1-27-12-14-28(15-13-27)20-7-16-31-24(18-20)8-10-29(11-9-24)23(30)22-17-21(25-26-22)19-5-3-2-4-6-19/h2-6,17,20H,7-16,18H2,1H3,(H,25,26)/t20-/m1/s1

InChI Key

VACJZPFRRJCRLZ-HXUWFJFHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.229

Distribution Coefficient, logD

1.731

Water Solubility, LogSw

-2.85

Polar Surface Area

52.548

Acid Dissociation Constant (pKa)

10.31

Base Dissociation Constant (pKb)

7.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

58.33

S431-1228 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Mimetics
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

References: we are preparing a list of scientific research reports with S431-1228 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S431-1228?
Check Price and Availability of S431-1228, 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 S431-1228 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S431-1228
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S431-1228
  • 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 S431-1228 available by request