E952-0095 Screening compound: 3'-(3-chloro-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-1,2-dihydrospiro[indole-3,2'-[1,3]thiazinane]-2,4'-dione

E952-0095 Screening compound: 3'-(3-chloro-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-1,2-dihydrospiro[indole-3,2'-[1,3]thiazinane]-2,4'-dione
E952-0095 Screening compound: 3'-(3-chloro-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-1,2-dihydrospiro[indole-3,2'-[1,3]thiazinane]-2,4'-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E952-0095
3'-(3-chloro-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-1,2-dihydrospiro[indole-3,2'-[1,3]thiazinane]-2,4'-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

E952-0095

Molecular Formula

C25H20ClFN2O3S (C25 H20 ClFN2 O3 S)

Compound Name

3'-(3-chloro-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-1,2-dihydrospiro[indole-3,2'-[1,3]thiazinane]-2,4'-dione

IUPAC name

3'-(3-chloro-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-12-dihydrospiro[indole-32'-[13]thiazinane]-24'-dione

SMILES

COc(ccc(N(C(c(cccc1)c1N1Cc(cc2)ccc2F)(C1=O)SCC1)C1=O)c1)c1Cl

InChI

InChI=1S/C25H20ClFN2O3S/c1-32-22-11-10-18(14-20(22)26)29-23(30)12-13-33-25(29)19-4-2-3-5-21(19)28(24(25)31)15-16-6-8-17(27)9-7-16/h2-11,14H,12-13,15H2,1H3/t25-/m0/s1

InChI Key

GLOIHZCIKOCRCE-VWLOTQADSA-N

MDL Number (MFCD)

MFCD14930656

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.96

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.804

Distribution Coefficient, logD

4.804

Water Solubility, LogSw

-4.92

Polar Surface Area

38.300

Acid Dissociation Constant (pKa)

21.26

Base Dissociation Constant (pKb)

-5.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

E952-0095 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

CNS targets activity set (6557 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with E952-0095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E952-0095?
Check Price and Availability of E952-0095, 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 E952-0095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E952-0095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E952-0095
  • 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 E952-0095 available by request