C530-1128 Screening compound: 10-(2-fluorobenzyl)-5,5,11-trioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1128 Screening compound: 10-(2-fluorobenzyl)-5,5,11-trioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1128 Screening compound: 10-(2-fluorobenzyl)-5,5,11-trioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-1128
10-(2-fluorobenzyl)-5,5,11-trioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-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

C530-1128

Molecular Formula

C28H26FN3O5S (C28 H26 FN3 O5 S)

Compound Name

10-(2-fluorobenzyl)-5,5,11-trioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(2-fluorophenyl)methyl]-2210-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2lambda6-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)=O)NCCCN(CCC1)C1=O

InChI

InChI=1S/C28H26FN3O5S/c29-22-9-3-1-7-20(22)18-32-23-17-19(27(34)30-14-6-16-31-15-5-11-26(31)33)12-13-25(23)38(36,37)24-10-4-2-8-21(24)28(32)35/h1-4,7-10,12-13,17H,5-6,11,14-16,18H2,(H,30,34)

InChI Key

WHJDXFMMRMHFKF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767855

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

535.6

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.199

Distribution Coefficient, logD

2.199

Water Solubility, LogSw

-3.20

Polar Surface Area

86.148

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

-1.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C530-1128 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-1128 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1128?
Check Price and Availability of C530-1128, 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 C530-1128 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1128
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1128
  • 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 C530-1128 available by request