5954-3022 Screening compound: 2-benzyl-3-(3-bromo-4,5-dimethoxyphenyl)-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione

5954-3022 Screening compound: 2-benzyl-3-(3-bromo-4,5-dimethoxyphenyl)-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione
5954-3022 Screening compound: 2-benzyl-3-(3-bromo-4,5-dimethoxyphenyl)-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5954-3022
2-benzyl-3-(3-bromo-4,5-dimethoxyphenyl)-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-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

5954-3022

Molecular Formula

C22H21BrN2O4S (C22 H21 BrN2 O4 S)

Compound Name

2-benzyl-3-(3-bromo-4,5-dimethoxyphenyl)-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione

IUPAC name

2-benzyl-3-(3-bromo-45-dimethoxyphenyl)-34-dihydro-2H-1lambda624-benzothiadiazine-11-dione

SMILES

COc1cc(C(Nc2c3cccc2)N(Cc2ccccc2)S3(=O)=O)cc(Br)c1OC

InChI

InChI=1S/C22H21BrN2O4S/c1-28-19-13-16(12-17(23)21(19)29-2)22-24-18-10-6-7-11-20(18)30(26,27)25(22)14-15-8-4-3-5-9-15/h3-13,22,24H,14H2,1-2H3/t22-/m0/s1

InChI Key

NSSLYXMUFDBTML-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD03828294

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.613

Distribution Coefficient, logD

4.613

Water Solubility, LogSw

-4.43

Polar Surface Area

58.383

Acid Dissociation Constant (pKa)

17.90

Base Dissociation Constant (pKb)

-3.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

5954-3022 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 5954-3022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5954-3022?
Check Price and Availability of 5954-3022, 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 5954-3022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5954-3022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5954-3022
  • 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 5954-3022 available by request