C530-1093 Screening compound: 10-(2-fluorobenzyl)-8-{[4-(2-fluorophenyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

C530-1093 Screening compound: 10-(2-fluorobenzyl)-8-{[4-(2-fluorophenyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione
C530-1093 Screening compound: 10-(2-fluorobenzyl)-8-{[4-(2-fluorophenyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-1093
10-(2-fluorobenzyl)-8-{[4-(2-fluorophenyl)piperazino]carbonyl}-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

C530-1093

Molecular Formula

C31H25F2N3O4S (C31 H25 F2 N3 O4 S)

Compound Name

10-(2-fluorobenzyl)-8-{[4-(2-fluorophenyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

IUPAC name

9-[(2-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-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)CCN1c(cccc1)c1F

InChI

InChI=1S/C31H25F2N3O4S/c32-24-9-3-1-7-22(24)20-36-27-19-21(13-14-29(27)41(39,40)28-12-6-2-8-23(28)31(36)38)30(37)35-17-15-34(16-18-35)26-11-5-4-10-25(26)33/h1-14,19H,15-18,20H2

InChI Key

FNXCYEVQJWMXJA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767837

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

573.62

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.520

Distribution Coefficient, logD

4.520

Water Solubility, LogSw

-4.44

Polar Surface Area

63.989

Acid Dissociation Constant (pKa)

26.76

Base Dissociation Constant (pKb)

0.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.10

C530-1093 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Protein-Protein Interaction Library (218420 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
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C530-1093 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1093?
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What is the minimum amount of C530-1093 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1093
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1093
  • 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 C530-1093 available by request