3704-0459 Screening compound: 3-benzoyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-4-hydroxy-1lambda~6~,2-benzothiazine-1,1(2H)-dione

3704-0459 Screening compound: 3-benzoyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-4-hydroxy-1lambda~6~,2-benzothiazine-1,1(2H)-dione
3704-0459 Screening compound: 3-benzoyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-4-hydroxy-1lambda~6~,2-benzothiazine-1,1(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3704-0459
3-benzoyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-4-hydroxy-1lambda~6~,2-benzothiazine-1,1(2H)-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

3704-0459

Molecular Formula

C25H21NO5S (C25 H21 NO5 S)

Compound Name

3-benzoyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-4-hydroxy-1lambda~6~,2-benzothiazine-1,1(2H)-dione

IUPAC name

3-benzoyl-2-[2-(24-dimethylphenyl)-2-oxoethyl]-4-hydroxy-2H-1lambda62-benzothiazine-11-dione

SMILES

Cc(cc1)cc(C)c1C(CN(C(C(c1ccccc1)=O)=C(c1c2cccc1)O)S2(=O)=O)=O

InChI

InChI=1S/C25H21NO5S/c1-16-12-13-19(17(2)14-16)21(27)15-26-23(24(28)18-8-4-3-5-9-18)25(29)20-10-6-7-11-22(20)32(26,30)31/h3-14,29H,15H2,1-2H3

InChI Key

LXFMHLHQSMZTNZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02238129

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.755

Distribution Coefficient, logD

3.108

Water Solubility, LogSw

-4.43

Polar Surface Area

73.457

Acid Dissociation Constant (pKa)

5.76

Base Dissociation Constant (pKb)

-11.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

3704-0459 in Drug Discovery

Included in Screening Libraries

Protein Arginine Methyltransferases Library (27925 compounds)

Anti-HIV1 Library (19540 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 3704-0459 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3704-0459?
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What is the minimum amount of 3704-0459 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3704-0459
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3704-0459
  • 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 3704-0459 available by request