C530-1004 Screening compound: 10-(4-chlorobenzyl)-N~8~-[2-(1H-indol-3-yl)ethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1004 Screening compound: 10-(4-chlorobenzyl)-N~8~-[2-(1H-indol-3-yl)ethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1004 Screening compound: 10-(4-chlorobenzyl)-N~8~-[2-(1H-indol-3-yl)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 C530-1004
10-(4-chlorobenzyl)-N~8~-[2-(1H-indol-3-yl)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

C530-1004

Molecular Formula

C31H24ClN3O4S (C31 H24 ClN3 O4 S)

Compound Name

10-(4-chlorobenzyl)-N~8~-[2-(1H-indol-3-yl)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-(1H-indol-3-yl)ethyl]-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)NCCc1c[nH]c2c1cccc2

InChI

InChI=1S/C31H24ClN3O4S/c32-23-12-9-20(10-13-23)19-35-27-17-21(30(36)33-16-15-22-18-34-26-7-3-1-5-24(22)26)11-14-29(27)40(38,39)28-8-4-2-6-25(28)31(35)37/h1-14,17-18,34H,15-16,19H2,(H,33,36)

InChI Key

BNTXVTAPUHPGNL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767783

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

570.07

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.114

Distribution Coefficient, logD

5.114

Water Solubility, LogSw

-5.44

Polar Surface Area

78.506

Acid Dissociation Constant (pKa)

13.17

Base Dissociation Constant (pKb)

-2.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.70

C530-1004 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 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
  • Receptor's ligands
  • PPI modulators
Targets:
  • GPCR
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-1004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1004?
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What is the minimum amount of C530-1004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1004
  • 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 C530-1004 available by request