3704-0457 Screening compound: 3-benzoyl-4-hydroxy-2-(2-oxo-2-phenylethyl)-1lambda~6~,2-benzothiazine-1,1(2H)-dione

3704-0457 Screening compound: 3-benzoyl-4-hydroxy-2-(2-oxo-2-phenylethyl)-1lambda~6~,2-benzothiazine-1,1(2H)-dione
3704-0457 Screening compound: 3-benzoyl-4-hydroxy-2-(2-oxo-2-phenylethyl)-1lambda~6~,2-benzothiazine-1,1(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3704-0457
3-benzoyl-4-hydroxy-2-(2-oxo-2-phenylethyl)-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

3704-0457

Molecular Formula

C23H17NO5S (C23 H17 NO5 S)

Compound Name

3-benzoyl-4-hydroxy-2-(2-oxo-2-phenylethyl)-1lambda~6~,2-benzothiazine-1,1(2H)-dione

IUPAC name

3-benzoyl-4-hydroxy-2-(2-oxo-2-phenylethyl)-2H-1lambda62-benzothiazine-11-dione

SMILES

OC(c1c2cccc1)=C(C(c1ccccc1)=O)N(CC(c1ccccc1)=O)S2(=O)=O

InChI

InChI=1S/C23H17NO5S/c25-19(16-9-3-1-4-10-16)15-24-21(22(26)17-11-5-2-6-12-17)23(27)18-13-7-8-14-20(18)30(24,28)29/h1-14,27H,15H2

InChI Key

NXGMFIRHQMZBHJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02221809

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.46

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

3.592

Distribution Coefficient, logD

1.945

Water Solubility, LogSw

-3.93

Polar Surface Area

73.457

Acid Dissociation Constant (pKa)

5.76

Base Dissociation Constant (pKb)

-11.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.30

3704-0457 in Drug Discovery

Included in Screening Libraries

Launched & Clinically Evaluated Drugs Library (185 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Therapeutical Diversity Annotated Library (7563 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
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 3704-0457 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3704-0457?
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What is the minimum amount of 3704-0457 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3704-0457
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3704-0457
  • 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 3704-0457 available by request