K788-9059 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-{[(2E)-4-[(2-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzamide

K788-9059 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-{[(2E)-4-[(2-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzamide
K788-9059 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-{[(2E)-4-[(2-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-9059
N-[2-(3,4-diethoxyphenyl)ethyl]-4-{[(2E)-4-[(2-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzamide

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

K788-9059

Molecular Formula

C36H36N2O4S (C36 H36 N2 O4 S)

Compound Name

N-[2-(3,4-diethoxyphenyl)ethyl]-4-{[(2E)-4-[(2-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzamide

IUPAC name

N-[2-(34-diethoxyphenyl)ethyl]-4-{[(2E)-4-[(2-methylphenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazin-2-ylidene]methyl}benzamide

SMILES

CCOc(ccc(CCNC(c1ccc(/C=C2/Sc(cccc3)c3N(Cc3c(C)cccc3)C2=O)cc1)=O)c1)c1OCC

InChI

InChI=1S/C36H36N2O4S/c1-4-41-31-19-16-27(22-32(31)42-5-2)20-21-37-35(39)28-17-14-26(15-18-28)23-34-36(40)38(24-29-11-7-6-10-25(29)3)30-12-8-9-13-33(30)43-34/h6-19,22-23H,4-5,20-21,24H2,1-3H3,(H,37,39)

InChI Key

YFTQZAVAJQKDGJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15108240

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

592.76

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.702

Distribution Coefficient, logD

6.702

Water Solubility, LogSw

-5.56

Polar Surface Area

53.745

Acid Dissociation Constant (pKa)

12.94

Base Dissociation Constant (pKb)

-3.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

K788-9059 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K788-9059 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-9059?
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What is the minimum amount of K788-9059 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-9059
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-9059
  • 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 K788-9059 available by request