C529-0756 Screening compound: N~8~-(3,4-diethoxyphenethyl)-10-(2-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C529-0756 Screening compound: N~8~-(3,4-diethoxyphenethyl)-10-(2-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C529-0756 Screening compound: N~8~-(3,4-diethoxyphenethyl)-10-(2-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C529-0756
N~8~-(3,4-diethoxyphenethyl)-10-(2-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

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

C529-0756

Molecular Formula

C33H31FN2O5S (C33 H31 FN2 O5 S)

Compound Name

N~8~-(3,4-diethoxyphenethyl)-10-(2-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-[2-(34-diethoxyphenyl)ethyl]-9-[(2-fluorophenyl)methyl]-210-dioxo-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CCOc(ccc(CCNC(c(cc1)cc(N(Cc(cccc2)c2F)C(c2c3cccc2)=O)c1S3=O)=O)c1)c1OCC

InChI

InChI=1S/C33H33FN2O5S/c1-3-40-28-15-13-22(19-29(28)41-4-2)17-18-35-32(37)23-14-16-31-27(20-23)36(21-24-9-5-7-11-26(24)34)33(38)25-10-6-8-12-30(25)42(31)39/h5-16,19-20H,3-4,17-18,21,42H2,1-2H3,(H,35,37)

InChI Key

YDJRKCMEAWLTSJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767372

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

586.68

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.187

Distribution Coefficient, logD

4.187

Water Solubility, LogSw

-4.19

Polar Surface Area

69.460

Acid Dissociation Constant (pKa)

13.76

Base Dissociation Constant (pKb)

-2.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.20

C529-0756 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 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:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C529-0756 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0756?
Check Price and Availability of C529-0756, 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 C529-0756 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-0756
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-0756
  • 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 C529-0756 available by request