K788-8571 Screening compound: N~8~-[3-(4-benzylpiperazino)propyl]-10-(3-chlorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

K788-8571 Screening compound: N~8~-[3-(4-benzylpiperazino)propyl]-10-(3-chlorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
K788-8571 Screening compound: N~8~-[3-(4-benzylpiperazino)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 K788-8571
N~8~-[3-(4-benzylpiperazino)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

K788-8571

Molecular Formula

C35H35ClN4O4S (C35 H35 ClN4 O4 S)

Compound Name

N~8~-[3-(4-benzylpiperazino)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-benzylpiperazin-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)NCCCN1CCN(Cc2ccccc2)CC1

InChI

InChI=1S/C35H35ClN4O4S/c36-29-11-6-10-27(22-29)25-40-31-23-28(14-15-33(31)45(43,44)32-13-5-4-12-30(32)35(40)42)34(41)37-16-7-17-38-18-20-39(21-19-38)24-26-8-2-1-3-9-26/h1-6,8-15,22-23H,7,16-21,24-25H2,(H,37,41)

InChI Key

OMBRXXQHSLGWSW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107890

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

643.21

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.497

Distribution Coefficient, logD

3.726

Water Solubility, LogSw

-4.56

Polar Surface Area

76.159

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

8.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.70

K788-8571 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-infective Library (19449 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K788-8571 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8571?
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What is the minimum amount of K788-8571 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8571
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8571
  • 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 K788-8571 available by request