K788-8579 Screening compound: N~8~-[3-(4-benzylpiperidino)propyl]-10-(3-chlorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

K788-8579 Screening compound: N~8~-[3-(4-benzylpiperidino)propyl]-10-(3-chlorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
K788-8579 Screening compound: N~8~-[3-(4-benzylpiperidino)propyl]-10-(3-chlorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-8579
N~8~-[3-(4-benzylpiperidino)propyl]-10-(3-chlorobenzyl)-5,5,11-trioxo-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

K788-8579

Molecular Formula

C36H36ClN3O4S (C36 H36 ClN3 O4 S)

Compound Name

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

IUPAC name

N-[3-(4-benzylpiperidin-1-yl)propyl]-9-[(3-chlorophenyl)methyl]-2210-trioxo-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)NCCCN1CCC(Cc2ccccc2)CC1

InChI

InChI=1S/C36H36ClN3O4S/c37-30-11-6-10-28(23-30)25-40-32-24-29(14-15-34(32)45(43,44)33-13-5-4-12-31(33)36(40)42)35(41)38-18-7-19-39-20-16-27(17-21-39)22-26-8-2-1-3-9-26/h1-6,8-15,23-24,27H,7,16-22,25H2,(H,38,41)

InChI Key

YSVUBQAOYHLWPZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107898

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

642.22

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.224

Distribution Coefficient, logD

4.189

Water Solubility, LogSw

-6.18

Polar Surface Area

72.347

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

9.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

K788-8579 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K788-8579 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8579?
Check Price and Availability of K788-8579, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K788-8579 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8579
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8579
  • 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 K788-8579 available by request