C530-1059 Screening compound: ethyl 4-{[10-(2-fluorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}tetrahydro-1(2H)-pyrazinecarboxylate

C530-1059 Screening compound: ethyl 4-{[10-(2-fluorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}tetrahydro-1(2H)-pyrazinecarboxylate
C530-1059 Screening compound: ethyl 4-{[10-(2-fluorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}tetrahydro-1(2H)-pyrazinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-1059
ethyl 4-{[10-(2-fluorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}tetrahydro-1(2H)-pyrazinecarboxylate

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

C530-1059

Molecular Formula

C28H26FN3O6S (C28 H26 FN3 O6 S)

Compound Name

ethyl 4-{[10-(2-fluorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC name

ethyl 4-{9-[(2-fluorophenyl)methyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carbonyl}piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(c(cc1)cc(N(Cc(cccc2)c2F)C(c2c3cccc2)=O)c1S3(=O)=O)=O)=O

InChI

InChI=1S/C28H26FN3O6S/c1-2-38-28(35)31-15-13-30(14-16-31)26(33)19-11-12-25-23(17-19)32(18-20-7-3-5-9-22(20)29)27(34)21-8-4-6-10-24(21)39(25,36)37/h3-12,17H,2,13-16,18H2,1H3

InChI Key

LULVNNLGVZIUFK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767809

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.6

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.244

Distribution Coefficient, logD

3.244

Water Solubility, LogSw

-3.67

Polar Surface Area

83.809

Acid Dissociation Constant (pKa)

26.76

Base Dissociation Constant (pKb)

-2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C530-1059 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C530-1059 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1059?
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What is the minimum amount of C530-1059 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1059
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1059
  • 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 C530-1059 available by request