K261-1245 Screening compound: 4-[4-(tert-butyl)benzyl]-2-(3-methylphenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

K261-1245 Screening compound: 4-[4-(tert-butyl)benzyl]-2-(3-methylphenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
K261-1245 Screening compound: 4-[4-(tert-butyl)benzyl]-2-(3-methylphenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound K261-1245
4-[4-(tert-butyl)benzyl]-2-(3-methylphenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

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

K261-1245

Molecular Formula

C25H26N2O3S (C25 H26 N2 O3 S)

Compound Name

4-[4-(tert-butyl)benzyl]-2-(3-methylphenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

IUPAC name

4-[(4-tert-butylphenyl)methyl]-2-(3-methylphenyl)-34-dihydro-2H-1lambda624-benzothiadiazine-113-trione

SMILES

CC(C)(C)c1ccc(CN(c(cccc2)c2S(N2c3cc(C)ccc3)(=O)=O)C2=O)cc1

InChI

InChI=1S/C25H26N2O3S/c1-18-8-7-9-21(16-18)27-24(28)26(22-10-5-6-11-23(22)31(27,29)30)17-19-12-14-20(15-13-19)25(2,3)4/h5-16H,17H2,1-4H3

InChI Key

KGEYFFLQVUXUNQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15084402

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.56

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

6.526

Distribution Coefficient, logD

6.526

Water Solubility, LogSw

-5.62

Polar Surface Area

46.743

Acid Dissociation Constant (pKa)

28.24

Base Dissociation Constant (pKb)

-10.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

K261-1245 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K261-1245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K261-1245?
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What is the minimum amount of K261-1245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K261-1245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K261-1245
  • 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 K261-1245 available by request