C530-1081 Screening compound: 8-[(4-benzylpiperazino)carbonyl]-10-(2-fluorobenzyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

C530-1081 Screening compound: 8-[(4-benzylpiperazino)carbonyl]-10-(2-fluorobenzyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione
C530-1081 Screening compound: 8-[(4-benzylpiperazino)carbonyl]-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 C530-1081
8-[(4-benzylpiperazino)carbonyl]-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

C530-1081

Molecular Formula

C32H28FN3O4S (C32 H28 FN3 O4 S)

Compound Name

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

IUPAC name

6-(4-benzylpiperazine-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)N1CCN(Cc2ccccc2)CC1

InChI

InChI=1S/C32H28FN3O4S/c33-27-12-6-4-10-25(27)22-36-28-20-24(14-15-30(28)41(39,40)29-13-7-5-11-26(29)32(36)38)31(37)35-18-16-34(17-19-35)21-23-8-2-1-3-9-23/h1-15,20H,16-19,21-22H2

InChI Key

CYYAXBGINOKFHR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767828

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

569.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.023

Distribution Coefficient, logD

4.007

Water Solubility, LogSw

-4.31

Polar Surface Area

64.570

Acid Dissociation Constant (pKa)

26.76

Base Dissociation Constant (pKb)

5.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

C530-1081 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 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
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-1081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1081?
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What is the minimum amount of C530-1081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1081
  • 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 C530-1081 available by request