C530-1867 Screening compound: 10-benzyl-8-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

C530-1867 Screening compound: 10-benzyl-8-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione
C530-1867 Screening compound: 10-benzyl-8-{[3-methyl-4-(3-methylphenyl)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 C530-1867
10-benzyl-8-{[3-methyl-4-(3-methylphenyl)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

C530-1867

Molecular Formula

C33H31N3O4S (C33 H31 N3 O4 S)

Compound Name

10-benzyl-8-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

IUPAC name

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

SMILES

CC(CN(CC1)C(c(cc2)cc(N(Cc3ccccc3)C(c3c4cccc3)=O)c2S4(=O)=O)=O)N1c1cc(C)ccc1

InChI

InChI=1S/C33H31N3O4S/c1-23-9-8-12-27(19-23)35-18-17-34(21-24(35)2)32(37)26-15-16-31-29(20-26)36(22-25-10-4-3-5-11-25)33(38)28-13-6-7-14-30(28)41(31,39)40/h3-16,19-20,24H,17-18,21-22H2,1-2H3/t24-/m0/s1

InChI Key

SHSBEWMDJNMVDM-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD14768029

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

565.69

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

5.081

Distribution Coefficient, logD

5.081

Water Solubility, LogSw

-4.82

Polar Surface Area

63.508

Acid Dissociation Constant (pKa)

26.03

Base Dissociation Constant (pKb)

2.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.20

C530-1867 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-infective Library (19449 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
Therapeutical areas:
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C530-1867 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1867?
Check Price and Availability of C530-1867, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C530-1867 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1867
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1867
  • 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 C530-1867 available by request