S342-0427 Screening compound: [3-(3-methylbenzyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-4-carboxylate

S342-0427 Screening compound: [3-(3-methylbenzyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-4-carboxylate
S342-0427 Screening compound: [3-(3-methylbenzyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound S342-0427
[3-(3-methylbenzyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-4-carboxylate

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

S342-0427

Molecular Formula

C17H18N4O5S (C17 H18 N4 O5 S)

Compound Name

[3-(3-methylbenzyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-4-carboxylate

IUPAC name

{3-[(3-methylphenyl)methyl]-124-oxadiazol-5-yl}methyl 25-dimethyl-11-dioxo-2H-1lambda626-thiadiazine-4-carboxylate

SMILES

Cc1cccc(Cc2noc(COC(C(C(C)=N3)=CN(C)S3(=O)=O)=O)n2)c1

InChI

InChI=1S/C17H18N4O5S/c1-11-5-4-6-13(7-11)8-15-18-16(26-19-15)10-25-17(22)14-9-21(3)27(23,24)20-12(14)2/h4-7,9H,8,10H2,1-3H3

InChI Key

MVKAJYBVKBLPRF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28998494

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.42

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.715

Distribution Coefficient, logD

1.715

Water Solubility, LogSw

-2.36

Polar Surface Area

96.916

Acid Dissociation Constant (pKa)

26.42

Base Dissociation Constant (pKb)

-4.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

S342-0427 in Drug Discovery

Included in Screening Libraries

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

MEF2-HDAC (class II) Modulators Library (5147 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Female
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Epigenetic

References: we are preparing a list of scientific research reports with S342-0427 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S342-0427?
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What is the minimum amount of S342-0427 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S342-0427
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S342-0427
  • 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 S342-0427 available by request