C530-1049 Screening compound: 10-(4-chlorobenzyl)-N~8~-[2-(ethylanilino)ethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1049 Screening compound: 10-(4-chlorobenzyl)-N~8~-[2-(ethylanilino)ethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1049 Screening compound: 10-(4-chlorobenzyl)-N~8~-[2-(ethylanilino)ethyl]-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 C530-1049
10-(4-chlorobenzyl)-N~8~-[2-(ethylanilino)ethyl]-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

C530-1049

Molecular Formula

C31H28ClN3O4S (C31 H28 ClN3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCN(CCNC(c(cc1)cc(N(Cc(cc2)ccc2Cl)C(c2c3cccc2)=O)c1S3(=O)=O)=O)c1ccccc1

InChI

InChI=1S/C31H28ClN3O4S/c1-2-34(25-8-4-3-5-9-25)19-18-33-30(36)23-14-17-29-27(20-23)35(21-22-12-15-24(32)16-13-22)31(37)26-10-6-7-11-28(26)40(29,38)39/h3-17,20H,2,18-19,21H2,1H3,(H,33,36)

InChI Key

QLFIJOWROGOBFX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767804

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

574.1

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.226

Distribution Coefficient, logD

5.225

Water Solubility, LogSw

-5.47

Polar Surface Area

71.626

Acid Dissociation Constant (pKa)

13.57

Base Dissociation Constant (pKb)

7.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.10

C530-1049 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 C530-1049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1049?
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What is the minimum amount of C530-1049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1049
  • 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 C530-1049 available by request