C529-0816 Screening compound: 10-(4-fluorobenzyl)-8-(morpholinocarbonyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

C529-0816 Screening compound: 10-(4-fluorobenzyl)-8-(morpholinocarbonyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione
C529-0816 Screening compound: 10-(4-fluorobenzyl)-8-(morpholinocarbonyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C529-0816
10-(4-fluorobenzyl)-8-(morpholinocarbonyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

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

C529-0816

Molecular Formula

C25H21FN2O4S (C25 H21 FN2 O4 S)

Compound Name

10-(4-fluorobenzyl)-8-(morpholinocarbonyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

IUPAC name

9-[(4-fluorophenyl)methyl]-6-(morpholine-4-carbonyl)-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-210-dione

SMILES

O=C(c(cc1)cc(N(Cc(cc2)ccc2F)C(c2c3cccc2)=O)c1S3=O)N1CCOCC1

InChI

InChI=1S/C25H23FN2O4S/c26-19-8-5-17(6-9-19)16-28-21-15-18(24(29)27-11-13-32-14-12-27)7-10-23(21)33(31)22-4-2-1-3-20(22)25(28)30/h1-10,15H,11-14,16,33H2

InChI Key

HCALIEPDHVLCGE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767400

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.52

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

2.307

Distribution Coefficient, logD

2.307

Water Solubility, LogSw

-3.03

Polar Surface Area

55.342

Acid Dissociation Constant (pKa)

26.29

Base Dissociation Constant (pKb)

-3.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

C529-0816 in Drug Discovery

Included in Screening Libraries

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

PI3K-Targeted Library (17255 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C529-0816 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0816?
Check Price and Availability of C529-0816, 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 C529-0816 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-0816
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-0816
  • 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 C529-0816 available by request