C531-0562 Screening compound: 4-benzyl-N~6~-(2,5-diethoxyphenyl)-1,3-dioxo-1,2,3,4-tetrahydro-1lambda~4~,4-benzothiazine-6-carboxamide

C531-0562 Screening compound: 4-benzyl-N~6~-(2,5-diethoxyphenyl)-1,3-dioxo-1,2,3,4-tetrahydro-1lambda~4~,4-benzothiazine-6-carboxamide
C531-0562 Screening compound: 4-benzyl-N~6~-(2,5-diethoxyphenyl)-1,3-dioxo-1,2,3,4-tetrahydro-1lambda~4~,4-benzothiazine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C531-0562
4-benzyl-N~6~-(2,5-diethoxyphenyl)-1,3-dioxo-1,2,3,4-tetrahydro-1lambda~4~,4-benzothiazine-6-carboxamide

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

C531-0562

Molecular Formula

C26H26N2O5S (C26 H26 N2 O5 S)

Compound Name

4-benzyl-N~6~-(2,5-diethoxyphenyl)-1,3-dioxo-1,2,3,4-tetrahydro-1lambda~4~,4-benzothiazine-6-carboxamide

IUPAC name

4-benzyl-N-(25-diethoxyphenyl)-13-dioxo-34-dihydro-2H-1lambda44-benzothiazine-6-carboxamide

SMILES

CCOc(cc1)cc(NC(c(cc2)cc(N(Cc3ccccc3)C(C3)=O)c2S3=O)=O)c1OCC

InChI

InChI=1S/C26H28N2O5S/c1-3-32-20-11-12-23(33-4-2)21(15-20)27-26(30)19-10-13-24-22(14-19)28(25(29)17-34(24)31)16-18-8-6-5-7-9-18/h5-15H,3-4,16-17,34H2,1-2H3,(H,27,30)

InChI Key

WASUVELNVKUSSA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14768114

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.948

Distribution Coefficient, logD

3.945

Water Solubility, LogSw

-4.03

Polar Surface Area

67.503

Acid Dissociation Constant (pKa)

9.50

Base Dissociation Constant (pKb)

-0.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

C531-0562 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C531-0562 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C531-0562?
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What is the minimum amount of C531-0562 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C531-0562
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C531-0562
  • 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 C531-0562 available by request