S588-0808 Screening compound: 4-(3-fluorobenzyl)-8-(1H-indazol-3-ylcarbonyl)-1lambda~4~-thia-4,8-diazaspiro[4.5]decane-1,3-dione

S588-0808 Screening compound: 4-(3-fluorobenzyl)-8-(1H-indazol-3-ylcarbonyl)-1lambda~4~-thia-4,8-diazaspiro[4.5]decane-1,3-dione
S588-0808 Screening compound: 4-(3-fluorobenzyl)-8-(1H-indazol-3-ylcarbonyl)-1lambda~4~-thia-4,8-diazaspiro[4.5]decane-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S588-0808
4-(3-fluorobenzyl)-8-(1H-indazol-3-ylcarbonyl)-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

S588-0808

Molecular Formula

C22H21FN4O3S (C22 H21 FN4 O3 S)

Compound Name

4-(3-fluorobenzyl)-8-(1H-indazol-3-ylcarbonyl)-1lambda~4~-thia-4,8-diazaspiro[4.5]decane-1,3-dione

IUPAC name

4-[(3-fluorophenyl)methyl]-8-(1H-indazole-3-carbonyl)-1lambda4-thia-48-diazaspiro[4.5]decane-13-dione

SMILES

O=C(c1n[nH]c2c1cccc2)N(CC1)CCC1(N(Cc1cc(F)ccc1)C(C1)=O)S1=O

InChI

InChI=1S/C22H21FN4O3S/c23-16-5-3-4-15(12-16)13-27-19(28)14-31(30)22(27)8-10-26(11-9-22)21(29)20-17-6-1-2-7-18(17)24-25-20/h1-7,12H,8-11,13-14H2,(H,24,25)

InChI Key

BOPTYJNLPRBMLM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29011390

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.228

Distribution Coefficient, logD

2.228

Water Solubility, LogSw

-2.97

Polar Surface Area

71.556

Acid Dissociation Constant (pKa)

14.84

Base Dissociation Constant (pKb)

-1.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.82

S588-0808 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

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

Protein Kinases Inhibitors Library (36801 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Cyclic compounds
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with S588-0808 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S588-0808?
Check Price and Availability of S588-0808, 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 S588-0808 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S588-0808
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S588-0808
  • 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 S588-0808 available by request