C530-1050 Screening compound: N~8~-[2-(4-benzylpiperazino)ethyl]-10-(4-chlorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1050 Screening compound: N~8~-[2-(4-benzylpiperazino)ethyl]-10-(4-chlorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1050 Screening compound: N~8~-[2-(4-benzylpiperazino)ethyl]-10-(4-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 C530-1050
N~8~-[2-(4-benzylpiperazino)ethyl]-10-(4-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

C530-1050

Molecular Formula

C34H33ClN4O4S (C34 H33 ClN4 O4 S)

Compound Name

N~8~-[2-(4-benzylpiperazino)ethyl]-10-(4-chlorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-[2-(4-benzylpiperazin-1-yl)ethyl]-9-[(4-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(Cc(cc2)ccc2Cl)C(c2c3cccc2)=O)c1S3(=O)=O)NCCN1CCN(Cc2ccccc2)CC1

InChI

InChI=1S/C34H33ClN4O4S/c35-28-13-10-26(11-14-28)24-39-30-22-27(12-15-32(30)44(42,43)31-9-5-4-8-29(31)34(39)41)33(40)36-16-17-37-18-20-38(21-19-37)23-25-6-2-1-3-7-25/h1-15,22H,16-21,23-24H2,(H,36,40)

InChI Key

NRMJZGIXEZHIEK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767805

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

629.18

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.313

Distribution Coefficient, logD

4.175

Water Solubility, LogSw

-4.60

Polar Surface Area

76.159

Acid Dissociation Constant (pKa)

12.65

Base Dissociation Constant (pKb)

6.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

C530-1050 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Anticancer Library (62698 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
  • Cancer
  • 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 C530-1050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1050?
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What is the minimum amount of C530-1050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1050
  • 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 C530-1050 available by request