C529-0679 Screening compound: 10-(2-fluorobenzyl)-8-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

C529-0679 Screening compound: 10-(2-fluorobenzyl)-8-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione
C529-0679 Screening compound: 10-(2-fluorobenzyl)-8-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C529-0679
10-(2-fluorobenzyl)-8-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}-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

C529-0679

Molecular Formula

C33H30FN3O3S (C33 H30 FN3 O3 S)

Compound Name

10-(2-fluorobenzyl)-8-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

IUPAC name

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

SMILES

CC(CN(CC1)C(c(cc2)cc(N(Cc(cccc3)c3F)C(c3c4cccc3)=O)c2S4=O)=O)N1c1cc(C)ccc1

InChI

InChI=1S/C33H32FN3O3S/c1-22-8-7-10-26(18-22)36-17-16-35(20-23(36)2)32(38)24-14-15-31-29(19-24)37(21-25-9-3-5-12-28(25)34)33(39)27-11-4-6-13-30(27)41(31)40/h3-15,18-19,23H,16-17,20-21,41H2,1-2H3

InChI Key

YRJRUCUFKXFRIY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767322

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

567.68

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.092

Distribution Coefficient, logD

5.092

Water Solubility, LogSw

-4.82

Polar Surface Area

49.912

Acid Dissociation Constant (pKa)

26.03

Base Dissociation Constant (pKb)

2.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.20

C529-0679 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 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
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with C529-0679 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0679?
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What is the minimum amount of C529-0679 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-0679
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-0679
  • 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 C529-0679 available by request