K788-8353 Screening compound: 10-(3-chlorobenzyl)-8-{[4-(2-pyridyl)piperazino]carbonyl}-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

K788-8353 Screening compound: 10-(3-chlorobenzyl)-8-{[4-(2-pyridyl)piperazino]carbonyl}-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione
K788-8353 Screening compound: 10-(3-chlorobenzyl)-8-{[4-(2-pyridyl)piperazino]carbonyl}-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-8353
10-(3-chlorobenzyl)-8-{[4-(2-pyridyl)piperazino]carbonyl}-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-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

K788-8353

Molecular Formula

C30H25ClN4O3S (C30 H25 ClN4 O3 S)

Compound Name

10-(3-chlorobenzyl)-8-{[4-(2-pyridyl)piperazino]carbonyl}-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

IUPAC name

9-[(3-chlorophenyl)methyl]-6-[4-(pyridin-2-yl)piperazine-1-carbonyl]-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-210-dione

SMILES

O=C(c(cc1)cc(N(Cc2cccc(Cl)c2)C(c2c3cccc2)=O)c1S3=O)N(CC1)CCN1c1ncccc1

InChI

InChI=1S/C30H27ClN4O3S/c31-23-7-5-6-21(18-23)20-35-25-19-22(11-12-27(25)39(38)26-9-2-1-8-24(26)30(35)37)29(36)34-16-14-33(15-17-34)28-10-3-4-13-32-28/h1-13,18-19H,14-17,20,39H2

InChI Key

WKJAETPKBJKSAB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107710

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

557.07

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.395

Distribution Coefficient, logD

4.386

Water Solubility, LogSw

-4.49

Polar Surface Area

59.205

Acid Dissociation Constant (pKa)

24.69

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

K788-8353 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Targets:
  • GPCR
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K788-8353 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8353?
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What is the minimum amount of K788-8353 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8353
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8353
  • 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 K788-8353 available by request