S588-0792 Screening compound: 4-(3-fluorobenzyl)-8-[2-(3-methoxyphenyl)acetyl]-1lambda~4~-thia-4,8-diazaspiro[4.5]decane-1,3-dione

S588-0792 Screening compound: 4-(3-fluorobenzyl)-8-[2-(3-methoxyphenyl)acetyl]-1lambda~4~-thia-4,8-diazaspiro[4.5]decane-1,3-dione
S588-0792 Screening compound: 4-(3-fluorobenzyl)-8-[2-(3-methoxyphenyl)acetyl]-1lambda~4~-thia-4,8-diazaspiro[4.5]decane-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S588-0792
4-(3-fluorobenzyl)-8-[2-(3-methoxyphenyl)acetyl]-1lambda~4~-thia-4,8-diazaspiro[4.5]decane-1,3-dione

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

S588-0792

Molecular Formula

C23H25FN2O4S (C23 H25 FN2 O4 S)

Compound Name

4-(3-fluorobenzyl)-8-[2-(3-methoxyphenyl)acetyl]-1lambda~4~-thia-4,8-diazaspiro[4.5]decane-1,3-dione

IUPAC name

4-[(3-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)acetyl]-1lambda4-thia-48-diazaspiro[4.5]decane-13-dione

SMILES

COc1cccc(CC(N(CC2)CCC2(N(Cc2cc(F)ccc2)C(C2)=O)S2=O)=O)c1

InChI

InChI=1S/C23H27FN2O4S/c1-30-20-7-3-4-17(13-20)14-21(27)25-10-8-23(9-11-25)26(22(28)16-31(23)29)15-18-5-2-6-19(24)12-18/h2-7,12-13H,8-11,14-16,31H2,1H3

InChI Key

MXWKSTBBOIUUHO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31983131

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.587

Distribution Coefficient, logD

2.587

Water Solubility, LogSw

-2.81

Polar Surface Area

55.326

Acid Dissociation Constant (pKa)

14.77

Base Dissociation Constant (pKb)

-0.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.13

S588-0792 in Drug Discovery

Included in Screening Libraries

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)

Beyond the Flatland Library sp3 enriched (92988 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S588-0792 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S588-0792?
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What is the minimum amount of S588-0792 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S588-0792
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S588-0792
  • 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 S588-0792 available by request