S431-0043 Screening compound: N-(3-methylphenyl)-4-(morpholin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

S431-0043 Screening compound: N-(3-methylphenyl)-4-(morpholin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
S431-0043 Screening compound: N-(3-methylphenyl)-4-(morpholin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S431-0043
N-(3-methylphenyl)-4-(morpholin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-9-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

S431-0043

Molecular Formula

C21H31N3O3 (C21 H31 N3 O3)

Compound Name

N-(3-methylphenyl)-4-(morpholin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

IUPAC name

N-(3-methylphenyl)-4-(morpholin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

SMILES

Cc1cccc(NC(N(CC2)CCC2(C2)OCCC2N2CCOCC2)=O)c1

InChI

InChI=1S/C21H31N3O3/c1-17-3-2-4-18(15-17)22-20(25)24-8-6-21(7-9-24)16-19(5-12-27-21)23-10-13-26-14-11-23/h2-4,15,19H,5-14,16H2,1H3,(H,22,25)/t19-/m1/s1

InChI Key

WTVMACHURYDJBL-LJQANCHMSA-N

MDL Number (MFCD)

MFCD29018191

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.144

Distribution Coefficient, logD

2.052

Water Solubility, LogSw

-2.74

Polar Surface Area

43.311

Acid Dissociation Constant (pKa)

14.21

Base Dissociation Constant (pKb)

6.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.70

S431-0043 in Drug Discovery

Included in Screening Libraries

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

Bcl2-PPI Inhibitors Library (12246 compounds)

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 compounds)

GPCR Targeted Library (31838 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

MEF2-HDAC (class II) Modulators Library (5147 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Nervous system
  • Nervous system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Musculoskeletal
  • Female
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • Epigenetic
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with S431-0043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S431-0043?
Check Price and Availability of S431-0043, 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 S431-0043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S431-0043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S431-0043
  • 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 S431-0043 available by request