C529-0721 Screening compound: N~8~-(1,3-benzodioxol-5-ylmethyl)-10-(2-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C529-0721 Screening compound: N~8~-(1,3-benzodioxol-5-ylmethyl)-10-(2-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C529-0721 Screening compound: N~8~-(1,3-benzodioxol-5-ylmethyl)-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 C529-0721
N~8~-(1,3-benzodioxol-5-ylmethyl)-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

C529-0721

Molecular Formula

C29H21FN2O5S (C29 H21 FN2 O5 S)

Compound Name

N~8~-(1,3-benzodioxol-5-ylmethyl)-10-(2-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-[(2-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(cccc2)c2F)C(c2c3cccc2)=O)c1S3=O)NCc(cc1)cc2c1OCO2

InChI

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

InChI Key

KLTSBSQXIYKCLX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767349

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

4.159

Distribution Coefficient, logD

4.159

Water Solubility, LogSw

-4.42

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

C529-0721 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with C529-0721 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0721?
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What is the minimum amount of C529-0721 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-0721
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-0721
  • 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 C529-0721 available by request