C529-0853 Screening compound: N~8~-(1,3-benzodioxol-5-ylmethyl)-10-(4-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C529-0853 Screening compound: N~8~-(1,3-benzodioxol-5-ylmethyl)-10-(4-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C529-0853 Screening compound: N~8~-(1,3-benzodioxol-5-ylmethyl)-10-(4-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 C529-0853
N~8~-(1,3-benzodioxol-5-ylmethyl)-10-(4-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

C529-0853

Molecular Formula

C29H21FN2O5S (C29 H21 FN2 O5 S)

Compound Name

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

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-9-[(4-fluorophenyl)methyl]-210-dioxo-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

O=C(c(cc1)cc(N(Cc(cc2)ccc2F)C(c2c3cccc2)=O)c1S3=O)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C29H23FN2O5S/c30-21-9-5-18(6-10-21)16-32-23-14-20(28(33)31-15-19-7-11-24-25(13-19)37-17-36-24)8-12-27(23)38(35)26-4-2-1-3-22(26)29(32)34/h1-14H,15-17,38H2,(H,31,33)

InChI Key

TXHAXQKTTFRGKV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767420

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.047

Distribution Coefficient, logD

4.047

Water Solubility, LogSw

-4.33

Polar Surface Area

72.313

Acid Dissociation Constant (pKa)

13.90

Base Dissociation Constant (pKb)

-2.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.30

C529-0853 in Drug Discovery

Included in Screening Libraries

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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C529-0853 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0853?
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What is the minimum amount of C529-0853 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-0853
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-0853
  • 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 C529-0853 available by request