K788-9802 Screening compound: 4-{[(2Z)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

K788-9802 Screening compound: 4-{[(2Z)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
K788-9802 Screening compound: 4-{[(2Z)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-9802
4-{[(2Z)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(4-sulfamoylphenyl)ethyl]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

K788-9802

Molecular Formula

C31H26FN3O4S2 (C31 H26 FN3 O4 S2)

Compound Name

4-{[(2Z)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

IUPAC name

4-{[(2Z)-4-[(2-fluorophenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazin-2-ylidene]methyl}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

SMILES

NS(c1ccc(CCNC(c2ccc(/C=C3\Sc(cccc4)c4N(Cc(cccc4)c4F)C3=O)cc2)=O)cc1)(=O)=O

InChI

InChI=1S/C31H26FN3O4S2/c32-26-6-2-1-5-24(26)20-35-27-7-3-4-8-28(27)40-29(31(35)37)19-22-9-13-23(14-10-22)30(36)34-18-17-21-11-15-25(16-12-21)41(33,38)39/h1-16,19H,17-18,20H2,(H,34,36)(H2,33,38,39)

InChI Key

LGPQJSLQIQRATP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15108803

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

587.7

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.576

Distribution Coefficient, logD

4.576

Water Solubility, LogSw

-4.57

Polar Surface Area

89.928

Acid Dissociation Constant (pKa)

10.18

Base Dissociation Constant (pKb)

-3.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.70

K788-9802 in Drug Discovery

Included in Screening Libraries

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

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with K788-9802 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-9802?
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What is the minimum amount of K788-9802 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-9802
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-9802
  • 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 K788-9802 available by request