K788-8568 Screening compound: 10-(3-chlorobenzyl)-5,5,11-trioxo-N~8~-[3-(1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

K788-8568 Screening compound: 10-(3-chlorobenzyl)-5,5,11-trioxo-N~8~-[3-(1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
K788-8568 Screening compound: 10-(3-chlorobenzyl)-5,5,11-trioxo-N~8~-[3-(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 K788-8568
10-(3-chlorobenzyl)-5,5,11-trioxo-N~8~-[3-(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

K788-8568

Molecular Formula

C28H28ClN3O4S (C28 H28 ClN3 O4 S)

Compound Name

10-(3-chlorobenzyl)-5,5,11-trioxo-N~8~-[3-(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-(pyrrolidin-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)NCCCN1CCCC1

InChI

InChI=1S/C28H28ClN3O4S/c29-22-8-5-7-20(17-22)19-32-24-18-21(27(33)30-13-6-16-31-14-3-4-15-31)11-12-26(24)37(35,36)25-10-2-1-9-23(25)28(32)34/h1-2,5,7-12,17-18H,3-4,6,13-16,19H2,(H,30,33)

InChI Key

YLMYHBPVUOCIDM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107887

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

538.07

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.828

Distribution Coefficient, logD

0.796

Water Solubility, LogSw

-4.27

Polar Surface Area

72.984

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

10.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

K788-8568 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Anti-infective Library (19449 compounds)

CNS targets activity set (6557 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with K788-8568 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8568?
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What is the minimum amount of K788-8568 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8568
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8568
  • 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 K788-8568 available by request