K788-8346 Screening compound: 10-(3-chlorobenzyl)-8-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

K788-8346 Screening compound: 10-(3-chlorobenzyl)-8-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione
K788-8346 Screening compound: 10-(3-chlorobenzyl)-8-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-8346
10-(3-chlorobenzyl)-8-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-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

K788-8346

Molecular Formula

C29H21ClN2O3S (C29 H21 ClN2 O3 S)

Compound Name

10-(3-chlorobenzyl)-8-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

IUPAC name

9-[(3-chlorophenyl)methyl]-6-(23-dihydro-1H-isoindole-2-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(C1)Cc2c1cccc2

InChI

InChI=1S/C29H23ClN2O3S/c30-23-9-5-6-19(14-23)16-32-25-15-20(28(33)31-17-21-7-1-2-8-22(21)18-31)12-13-27(25)36(35)26-11-4-3-10-24(26)29(32)34/h1-15H,16-18,36H2

InChI Key

ULVVPVNMDPTSCT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107703

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

513.02

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.805

Distribution Coefficient, logD

4.805

Water Solubility, LogSw

-4.89

Polar Surface Area

47.394

Acid Dissociation Constant (pKa)

24.51

Base Dissociation Constant (pKb)

-5.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.30

K788-8346 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with K788-8346 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8346?
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What is the minimum amount of K788-8346 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8346
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8346
  • 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 K788-8346 available by request