C530-1333 Screening compound: 10-(2,5-dimethylbenzyl)-8-(1-pyrrolidinylcarbonyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

C530-1333 Screening compound: 10-(2,5-dimethylbenzyl)-8-(1-pyrrolidinylcarbonyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione
C530-1333 Screening compound: 10-(2,5-dimethylbenzyl)-8-(1-pyrrolidinylcarbonyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-1333
10-(2,5-dimethylbenzyl)-8-(1-pyrrolidinylcarbonyl)-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

C530-1333

Molecular Formula

C27H26N2O4S (C27 H26 N2 O4 S)

Compound Name

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

IUPAC name

9-[(25-dimethylphenyl)methyl]-6-(pyrrolidine-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(N3CCCC3)=O)c2S(c2c3cccc2)(=O)=O)C3=O)c(C)cc1

InChI

InChI=1S/C27H26N2O4S/c1-18-9-10-19(2)21(15-18)17-29-23-16-20(26(30)28-13-5-6-14-28)11-12-25(23)34(32,33)24-8-4-3-7-22(24)27(29)31/h3-4,7-12,15-16H,5-6,13-14,17H2,1-2H3

InChI Key

MLVVWKDBAWXFLG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767950

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.58

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

4.325

Distribution Coefficient, logD

4.325

Water Solubility, LogSw

-4.26

Polar Surface Area

61.395

Acid Dissociation Constant (pKa)

26.39

Base Dissociation Constant (pKb)

-4.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

C530-1333 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-infective Library (19449 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 C530-1333 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1333?
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What is the minimum amount of C530-1333 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1333
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1333
  • 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 C530-1333 available by request