S653-0021 Screening compound: 1-[2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-2-(3-fluorophenyl)-1-ethanone

S653-0021 Screening compound: 1-[2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-2-(3-fluorophenyl)-1-ethanone
S653-0021 Screening compound: 1-[2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-2-(3-fluorophenyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S653-0021
1-[2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-2-(3-fluorophenyl)-1-ethanone

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

S653-0021

Molecular Formula

C24H27FN2O3 (C24 H27 FN2 O3)

Compound Name

1-[2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-2-(3-fluorophenyl)-1-ethanone

IUPAC name

1-[2-benzoyl-3-(hydroxymethyl)-28-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethan-1-one

SMILES

OCC(CC(C1)(CC2)CCN2C(Cc2cccc(F)c2)=O)N1C(c1ccccc1)=O

InChI

InChI=1S/C24H27FN2O3/c25-20-8-4-5-18(13-20)14-22(29)26-11-9-24(10-12-26)15-21(16-28)27(17-24)23(30)19-6-2-1-3-7-19/h1-8,13,21,28H,9-12,14-17H2/t21-/m0/s1

InChI Key

VGUHQLPOZDJQHJ-NRFANRHFSA-N

MDL Number (MFCD)

MFCD30464929

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.405

Distribution Coefficient, logD

2.405

Water Solubility, LogSw

-2.67

Polar Surface Area

49.797

Acid Dissociation Constant (pKa)

15.58

Base Dissociation Constant (pKb)

0.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.67

S653-0021 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)

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 S653-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S653-0021?
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What is the minimum amount of S653-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S653-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S653-0021
  • 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 S653-0021 available by request