C530-1354 Screening compound: 10-(2,5-dimethylbenzyl)-8-{[4-(2-furylcarbonyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

C530-1354 Screening compound: 10-(2,5-dimethylbenzyl)-8-{[4-(2-furylcarbonyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione
C530-1354 Screening compound: 10-(2,5-dimethylbenzyl)-8-{[4-(2-furylcarbonyl)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 C530-1354
10-(2,5-dimethylbenzyl)-8-{[4-(2-furylcarbonyl)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

C530-1354

Molecular Formula

C32H29N3O6S (C32 H29 N3 O6 S)

Compound Name

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

IUPAC name

9-[(25-dimethylphenyl)methyl]-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-2210-trione

SMILES

Cc1cc(CN(c(cc(cc2)C(N(CC3)CCN3C(c3ccco3)=O)=O)c2S(c2c3cccc2)(=O)=O)C3=O)c(C)cc1

InChI

InChI=1S/C32H29N3O6S/c1-21-9-10-22(2)24(18-21)20-35-26-19-23(11-12-29(26)42(39,40)28-8-4-3-6-25(28)31(35)37)30(36)33-13-15-34(16-14-33)32(38)27-7-5-17-41-27/h3-12,17-19H,13-16,20H2,1-2H3

InChI Key

AEDDUELSYJISEV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767968

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

583.66

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.820

Distribution Coefficient, logD

3.820

Water Solubility, LogSw

-3.85

Polar Surface Area

86.064

Acid Dissociation Constant (pKa)

26.39

Base Dissociation Constant (pKb)

-3.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.90

C530-1354 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-1354 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1354?
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What is the minimum amount of C530-1354 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1354
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1354
  • 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 C530-1354 available by request