K788-8345 Screening compound: 8-[(4-benzylpiperidino)carbonyl]-10-(3-chlorobenzyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

K788-8345 Screening compound: 8-[(4-benzylpiperidino)carbonyl]-10-(3-chlorobenzyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione
K788-8345 Screening compound: 8-[(4-benzylpiperidino)carbonyl]-10-(3-chlorobenzyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-8345
8-[(4-benzylpiperidino)carbonyl]-10-(3-chlorobenzyl)-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

K788-8345

Molecular Formula

C33H29ClN2O3S (C33 H29 ClN2 O3 S)

Compound Name

8-[(4-benzylpiperidino)carbonyl]-10-(3-chlorobenzyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

IUPAC name

6-(4-benzylpiperidine-1-carbonyl)-9-[(3-chlorophenyl)methyl]-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)N1CCC(Cc2ccccc2)CC1

InChI

InChI=1S/C33H31ClN2O3S/c34-27-10-6-9-25(20-27)22-36-29-21-26(13-14-31(29)40(39)30-12-5-4-11-28(30)33(36)38)32(37)35-17-15-24(16-18-35)19-23-7-2-1-3-8-23/h1-14,20-21,24H,15-19,22,40H2

InChI Key

IUUAXYDXFAMNHH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107702

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

569.12

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.062

Distribution Coefficient, logD

6.062

Water Solubility, LogSw

-6.15

Polar Surface Area

47.161

Acid Dissociation Constant (pKa)

25.45

Base Dissociation Constant (pKb)

-2.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.20

K788-8345 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-infective Library (19449 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with K788-8345 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8345?
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What is the minimum amount of K788-8345 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8345
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8345
  • 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 K788-8345 available by request