C530-1344 Screening compound: 10-(2,5-dimethylbenzyl)-8-(morpholinocarbonyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

Chemical Structure Depiction of ChemDiv screening compound C530-1344
10-(2,5-dimethylbenzyl)-8-(morpholinocarbonyl)-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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C530-1344

Molecular Formula

C₂₇H₂₆N₂O₅S (C27 H26 N2 O5 S)

Compound Name

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

IUPAC name

9-[(25-dimethylphenyl)methyl]-6-(morpholine-4-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(N3CCOCC3)=O)c2S(c2c3cccc2)(=O)=O)C3=O)c(C)cc1

InChI

InChI=1S/C27H26N2O5S/c1-18-7-8-19(2)21(15-18)17-29-23-16-20(26(30)28-11-13-34-14-12-28)9-10-25(23)35(32,33)24-6-4-3-5-22(24)27(29)31/h3-10,15-16H,11-14,17H2,1-2H3

InChI Key

HWBJRLXVTAZTFB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767959

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

3.453

Distribution Coefficient, logD

3.453

Water Solubility, LogSw

-3.77

Polar Surface Area

68.938

Acid Dissociation Constant (pK_a)

26.39

Base Dissociation Constant (pK_b)

-4.15

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

25.90

C530-1344 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)

Human Receptors Annotated Library (5376 compounds)

PI3K-Targeted Library (17255 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
Cancer
Digestive system
Respiratory tract
Otorhinolaryngologic
Male
Female
Hemic and lymphatic
Skin

Targets:

Kinases

Mechanism of action:

PPI modulators
PPI modulators

References: we are preparing a list of scientific research reports with C530-1344 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1344?
Check Price and Availability of C530-1344, 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 C530-1344 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C530-1344
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for C530-1344

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 C530-1344 available by request