S653-0058 Screening compound: [2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](2,4-dimethyl-1,3-thiazol-5-yl)methanone

S653-0058 Screening compound: [2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](2,4-dimethyl-1,3-thiazol-5-yl)methanone
S653-0058 Screening compound: [2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](2,4-dimethyl-1,3-thiazol-5-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S653-0058
[2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](2,4-dimethyl-1,3-thiazol-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

S653-0058

Molecular Formula

C22H27N3O3S (C22 H27 N3 O3 S)

Compound Name

[2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](2,4-dimethyl-1,3-thiazol-5-yl)methanone

IUPAC name

[2-benzoyl-8-(24-dimethyl-13-thiazole-5-carbonyl)-28-diazaspiro[4.5]decan-3-yl]methanol

SMILES

Cc1c(C(N2CCC(CC3CO)(CN3C(c3ccccc3)=O)CC2)=O)sc(C)n1

InChI

InChI=1S/C22H27N3O3S/c1-15-19(29-16(2)23-15)21(28)24-10-8-22(9-11-24)12-18(13-26)25(14-22)20(27)17-6-4-3-5-7-17/h3-7,18,26H,8-14H2,1-2H3/t18-/m0/s1

InChI Key

YTSJZKGUZZKTEG-SFHVURJKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.982

Distribution Coefficient, logD

1.982

Water Solubility, LogSw

-2.33

Polar Surface Area

60.713

Acid Dissociation Constant (pKa)

15.58

Base Dissociation Constant (pKb)

3.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S653-0058 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Immunological Library (6760 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)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds
Targets:
  • Others

References: we are preparing a list of scientific research reports with S653-0058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S653-0058?
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What is the minimum amount of S653-0058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S653-0058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S653-0058
  • 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 S653-0058 available by request