E738-0442 Screening compound: 2-amino-4-(3-hydroxyphenyl)-6-(2-methylbenzyl)-5,5-dioxo-5,6-dihydro-4H-5lambda~6~-pyrano[3,2-c][2,1]benzothiazin-3-yl cyanide

E738-0442 Screening compound: 2-amino-4-(3-hydroxyphenyl)-6-(2-methylbenzyl)-5,5-dioxo-5,6-dihydro-4H-5lambda~6~-pyrano[3,2-c][2,1]benzothiazin-3-yl cyanide
E738-0442 Screening compound: 2-amino-4-(3-hydroxyphenyl)-6-(2-methylbenzyl)-5,5-dioxo-5,6-dihydro-4H-5lambda~6~-pyrano[3,2-c][2,1]benzothiazin-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound E738-0442
2-amino-4-(3-hydroxyphenyl)-6-(2-methylbenzyl)-5,5-dioxo-5,6-dihydro-4H-5lambda~6~-pyrano[3,2-c][2,1]benzothiazin-3-yl cyanide

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

E738-0442

Molecular Formula

C26H21N3O4S (C26 H21 N3 O4 S)

Compound Name

2-amino-4-(3-hydroxyphenyl)-6-(2-methylbenzyl)-5,5-dioxo-5,6-dihydro-4H-5lambda~6~-pyrano[3,2-c][2,1]benzothiazin-3-yl cyanide

IUPAC name

4-amino-6-(3-hydroxyphenyl)-9-[(2-methylphenyl)methyl]-88-dioxo-3-oxa-8lambda6-thia-9-azatricyclo[8.4.0.0^{27}]tetradeca-1(14)2(7)41012-pentaene-5-carbonitrile

SMILES

Cc1c(CN(c(cccc2)c2C2=C3C(c4cc(O)ccc4)C(C#N)=C(N)O2)S3(=O)=O)cccc1

InChI

InChI=1S/C26H21N3O4S/c1-16-7-2-3-8-18(16)15-29-22-12-5-4-11-20(22)24-25(34(29,31)32)23(21(14-27)26(28)33-24)17-9-6-10-19(30)13-17/h2-13,23,30H,15,28H2,1H3/t23-/m0/s1

InChI Key

FJBUNXRRQSRUEQ-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD14914528

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.249

Distribution Coefficient, logD

4.244

Water Solubility, LogSw

-4.28

Polar Surface Area

95.190

Acid Dissociation Constant (pKa)

9.41

Base Dissociation Constant (pKb)

0.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.50

E738-0442 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Antibacterial Compounds Library (13827 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Immune system

References: we are preparing a list of scientific research reports with E738-0442 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E738-0442?
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What is the minimum amount of E738-0442 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E738-0442
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E738-0442
  • 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 E738-0442 available by request