K788-8542 Screening compound: 10-(3-chlorobenzyl)-5,5,11-trioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

K788-8542 Screening compound: 10-(3-chlorobenzyl)-5,5,11-trioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
K788-8542 Screening compound: 10-(3-chlorobenzyl)-5,5,11-trioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-8542
10-(3-chlorobenzyl)-5,5,11-trioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

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

K788-8542

Molecular Formula

C28H26ClN3O5S (C28 H26 ClN3 O5 S)

Compound Name

10-(3-chlorobenzyl)-5,5,11-trioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(3-chlorophenyl)methyl]-2210-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

O=C(c(cc1)cc(N(Cc2cccc(Cl)c2)C(c2c3cccc2)=O)c1S3(=O)=O)NCCCN(CCC1)C1=O

InChI

InChI=1S/C28H26ClN3O5S/c29-21-7-3-6-19(16-21)18-32-23-17-20(27(34)30-13-5-15-31-14-4-10-26(31)33)11-12-25(23)38(36,37)24-9-2-1-8-22(24)28(32)35/h1-3,6-9,11-12,16-17H,4-5,10,13-15,18H2,(H,30,34)

InChI Key

SVRDJZSZLCUYMO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107863

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.05

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.714

Distribution Coefficient, logD

2.714

Water Solubility, LogSw

-3.90

Polar Surface Area

86.148

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

-1.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

K788-8542 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 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
  • 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 K788-8542 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8542?
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What is the minimum amount of K788-8542 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8542
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8542
  • 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 K788-8542 available by request