K788-8560 Screening compound: ethyl 4-({[10-(3-chlorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate

K788-8560 Screening compound: ethyl 4-({[10-(3-chlorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate
K788-8560 Screening compound: ethyl 4-({[10-(3-chlorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-8560
ethyl 4-({[10-(3-chlorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate

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

K788-8560

Molecular Formula

C29H28ClN3O6S (C29 H28 ClN3 O6 S)

Compound Name

ethyl 4-({[10-(3-chlorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate

IUPAC name

ethyl 4-{9-[(3-chlorophenyl)methyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-amido}piperidine-1-carboxylate

SMILES

CCOC(N(CC1)CCC1NC(c(cc1)cc(N(Cc2cccc(Cl)c2)C(c2c3cccc2)=O)c1S3(=O)=O)=O)=O

InChI

InChI=1S/C29H28ClN3O6S/c1-2-39-29(36)32-14-12-22(13-15-32)31-27(34)20-10-11-26-24(17-20)33(18-19-6-5-7-21(30)16-19)28(35)23-8-3-4-9-25(23)40(26,37)38/h3-11,16-17,22H,2,12-15,18H2,1H3,(H,31,34)

InChI Key

IZLJLQLUWCJEED-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107880

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

582.08

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.276

Distribution Coefficient, logD

4.276

Water Solubility, LogSw

-4.43

Polar Surface Area

91.300

Acid Dissociation Constant (pKa)

15.00

Base Dissociation Constant (pKb)

3.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.60

K788-8560 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 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
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with K788-8560 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8560?
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What is the minimum amount of K788-8560 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8560
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8560
  • 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 K788-8560 available by request