K788-8590 Screening compound: 10-(3-chlorobenzyl)-5,5,11-trioxo-N~8~-(3-pyridylmethyl)-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

K788-8590 Screening compound: 10-(3-chlorobenzyl)-5,5,11-trioxo-N~8~-(3-pyridylmethyl)-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
K788-8590 Screening compound: 10-(3-chlorobenzyl)-5,5,11-trioxo-N~8~-(3-pyridylmethyl)-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-8590
10-(3-chlorobenzyl)-5,5,11-trioxo-N~8~-(3-pyridylmethyl)-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

K788-8590

Molecular Formula

C27H20ClN3O4S (C27 H20 ClN3 O4 S)

Compound Name

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

IUPAC name

9-[(3-chlorophenyl)methyl]-2210-trioxo-N-[(pyridin-3-yl)methyl]-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)NCc1cnccc1

InChI

InChI=1S/C27H20ClN3O4S/c28-21-7-3-5-18(13-21)17-31-23-14-20(26(32)30-16-19-6-4-12-29-15-19)10-11-25(23)36(34,35)24-9-2-1-8-22(24)27(31)33/h1-15H,16-17H2,(H,30,32)

InChI Key

IGJIGJXMPOVWLZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107909

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.99

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.662

Distribution Coefficient, logD

3.662

Water Solubility, LogSw

-4.20

Polar Surface Area

78.312

Acid Dissociation Constant (pKa)

12.66

Base Dissociation Constant (pKb)

3.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.40

K788-8590 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Angiogenesis library (14822 compounds)

Anti-infective Library (19449 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with K788-8590 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8590?
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What is the minimum amount of K788-8590 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8590
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8590
  • 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 K788-8590 available by request