S431-0529 Screening compound: N-benzyl-N-methyl-N-{9-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-1-oxa-9-azaspiro[5.5]undec-4-yl}amine

S431-0529 Screening compound: N-benzyl-N-methyl-N-{9-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-1-oxa-9-azaspiro[5.5]undec-4-yl}amine
S431-0529 Screening compound: N-benzyl-N-methyl-N-{9-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-1-oxa-9-azaspiro[5.5]undec-4-yl}amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S431-0529
N-benzyl-N-methyl-N-{9-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-1-oxa-9-azaspiro[5.5]undec-4-yl}amine

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

S431-0529

Molecular Formula

C23H34N4O3S (C23 H34 N4 O3 S)

Compound Name

N-benzyl-N-methyl-N-{9-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-1-oxa-9-azaspiro[5.5]undec-4-yl}amine

IUPAC name

N-benzyl-N-methyl-9-[(135-trimethyl-1H-pyrazol-4-yl)sulfonyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine

SMILES

Cc(n(C)nc1C)c1S(N(CC1)CCC1(C1)OCCC1N(C)Cc1ccccc1)(=O)=O

InChI

InChI=1S/C23H34N4O3S/c1-18-22(19(2)26(4)24-18)31(28,29)27-13-11-23(12-14-27)16-21(10-15-30-23)25(3)17-20-8-6-5-7-9-20/h5-9,21H,10-17H2,1-4H3/t21-/m1/s1

InChI Key

WMZFLNYYDKSVCX-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD29008127

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.726

Distribution Coefficient, logD

1.000

Water Solubility, LogSw

-2.34

Polar Surface Area

55.986

Acid Dissociation Constant (pKa)

26.88

Base Dissociation Constant (pKb)

8.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.87

S431-0529 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Alpha-Helix Mimetics Library (25899 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

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Hemic and lymphatic
  • Cancer
  • Musculoskeletal
  • Female
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • Epigenetic
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S431-0529 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S431-0529?
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What is the minimum amount of S431-0529 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S431-0529
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S431-0529
  • 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 S431-0529 available by request