C530-1061 Screening compound: 8-(2,3-dihydro-1H-indol-1-ylcarbonyl)-10-(2-fluorobenzyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

C530-1061 Screening compound: 8-(2,3-dihydro-1H-indol-1-ylcarbonyl)-10-(2-fluorobenzyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione
C530-1061 Screening compound: 8-(2,3-dihydro-1H-indol-1-ylcarbonyl)-10-(2-fluorobenzyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-1061
8-(2,3-dihydro-1H-indol-1-ylcarbonyl)-10-(2-fluorobenzyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

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

C530-1061

Molecular Formula

C29H21FN2O4S (C29 H21 FN2 O4 S)

Compound Name

8-(2,3-dihydro-1H-indol-1-ylcarbonyl)-10-(2-fluorobenzyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

IUPAC name

6-(23-dihydro-1H-indole-1-carbonyl)-9-[(2-fluorophenyl)methyl]-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-2210-trione

SMILES

O=C(c(cc1)cc(N(Cc(cccc2)c2F)C(c2c3cccc2)=O)c1S3(=O)=O)N(CC1)c2c1cccc2

InChI

InChI=1S/C29H21FN2O4S/c30-23-10-4-1-8-21(23)18-32-25-17-20(28(33)31-16-15-19-7-2-5-11-24(19)31)13-14-27(25)37(35,36)26-12-6-3-9-22(26)29(32)34/h1-14,17H,15-16,18H2

InChI Key

WZYDWPNHVIIYNP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767811

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

512.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.651

Distribution Coefficient, logD

4.651

Water Solubility, LogSw

-4.69

Polar Surface Area

60.060

Acid Dissociation Constant (pKa)

25.87

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.30

C530-1061 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

Human Proteases Annotated Library (2868 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
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

References: we are preparing a list of scientific research reports with C530-1061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1061?
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What is the minimum amount of C530-1061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1061
  • 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 C530-1061 available by request