K788-8406 Screening compound: 10-(3-chlorobenzyl)-N~8~-(3-morpholinopropyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

K788-8406 Screening compound: 10-(3-chlorobenzyl)-N~8~-(3-morpholinopropyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
K788-8406 Screening compound: 10-(3-chlorobenzyl)-N~8~-(3-morpholinopropyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-8406
10-(3-chlorobenzyl)-N~8~-(3-morpholinopropyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-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

K788-8406

Molecular Formula

C28H28ClN3O4S (C28 H28 ClN3 O4 S)

Compound Name

10-(3-chlorobenzyl)-N~8~-(3-morpholinopropyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(3-chlorophenyl)methyl]-N-[3-(morpholin-4-yl)propyl]-210-dioxo-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-6-carboxamide

SMILES

O=C(c(cc1)cc(N(Cc2cccc(Cl)c2)C(c2c3cccc2)=O)c1S3=O)NCCCN1CCOCC1

InChI

InChI=1S/C28H30ClN3O4S/c29-22-6-3-5-20(17-22)19-32-24-18-21(27(33)30-11-4-12-31-13-15-36-16-14-31)9-10-26(24)37(35)25-8-2-1-7-23(25)28(32)34/h1-3,5-10,17-18H,4,11-16,19,37H2,(H,30,33)

InChI Key

YXTAMCHAHMVIES-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107759

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

2.956

Distribution Coefficient, logD

2.568

Water Solubility, LogSw

-3.89

Polar Surface Area

66.931

Acid Dissociation Constant (pKa)

14.90

Base Dissociation Constant (pKb)

7.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

K788-8406 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-infective Library (19449 compounds)

Dark Chemical Matter Library (18430 compounds)

MCL1 Targeted Library (12200 compounds)

Protein-Protein Interaction Library (218420 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
  • Pool
  • Mimetics
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with K788-8406 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8406?
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What is the minimum amount of K788-8406 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8406
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8406
  • 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 K788-8406 available by request