C529-0819 Screening compound: 8-[(4-benzylpiperidino)carbonyl]-10-(4-fluorobenzyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

C529-0819 Screening compound: 8-[(4-benzylpiperidino)carbonyl]-10-(4-fluorobenzyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione
C529-0819 Screening compound: 8-[(4-benzylpiperidino)carbonyl]-10-(4-fluorobenzyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C529-0819
8-[(4-benzylpiperidino)carbonyl]-10-(4-fluorobenzyl)-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

C529-0819

Molecular Formula

C33H29FN2O3S (C33 H29 FN2 O3 S)

Compound Name

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

IUPAC name

6-(4-benzylpiperidine-1-carbonyl)-9-[(4-fluorophenyl)methyl]-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)N1CCC(Cc2ccccc2)CC1

InChI

InChI=1S/C33H31FN2O3S/c34-27-13-10-25(11-14-27)22-36-29-21-26(12-15-31(29)40(39)30-9-5-4-8-28(30)33(36)38)32(37)35-18-16-24(17-19-35)20-23-6-2-1-3-7-23/h1-15,21,24H,16-20,22,40H2

InChI Key

YZLFEQHRCVYRAO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767402

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.67

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.436

Distribution Coefficient, logD

5.436

Water Solubility, LogSw

-5.88

Polar Surface Area

47.161

Acid Dissociation Constant (pKa)

25.45

Base Dissociation Constant (pKb)

-2.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.20

C529-0819 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 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
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C529-0819 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0819?
Check Price and Availability of C529-0819, 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 C529-0819 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-0819
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-0819
  • 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 C529-0819 available by request