4965-0087 Screening compound: 3-benzoyl-2-methyl-4-(2-toluidino)-1lambda~6~,2-benzothiazine-1,1(2H)-dione

4965-0087 Screening compound: 3-benzoyl-2-methyl-4-(2-toluidino)-1lambda~6~,2-benzothiazine-1,1(2H)-dione
4965-0087 Screening compound: 3-benzoyl-2-methyl-4-(2-toluidino)-1lambda~6~,2-benzothiazine-1,1(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4965-0087
3-benzoyl-2-methyl-4-(2-toluidino)-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

4965-0087

Molecular Formula

C23H20N2O3S (C23 H20 N2 O3 S)

Compound Name

3-benzoyl-2-methyl-4-(2-toluidino)-1lambda~6~,2-benzothiazine-1,1(2H)-dione

IUPAC name

3-benzoyl-2-methyl-4-[(2-methylphenyl)amino]-2H-1lambda62-benzothiazine-11-dione

SMILES

Cc(cccc1)c1NC(c1c2cccc1)=C(C(c1ccccc1)=O)N(C)S2(=O)=O

InChI

InChI=1S/C23H20N2O3S/c1-16-10-6-8-14-19(16)24-21-18-13-7-9-15-20(18)29(27,28)25(2)22(21)23(26)17-11-4-3-5-12-17/h3-15,24H,1-2H3

InChI Key

ZYMKWULJAZHKBF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03066418

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.974

Distribution Coefficient, logD

4.347

Water Solubility, LogSw

-4.62

Polar Surface Area

54.829

Acid Dissociation Constant (pKa)

6.89

Base Dissociation Constant (pKb)

1.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

4965-0087 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with 4965-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4965-0087?
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What is the minimum amount of 4965-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4965-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4965-0087
  • 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 4965-0087 available by request