C530-0998 Screening compound: 10-(4-chlorobenzyl)-N~8~-(2-methoxybenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-0998 Screening compound: 10-(4-chlorobenzyl)-N~8~-(2-methoxybenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-0998 Screening compound: 10-(4-chlorobenzyl)-N~8~-(2-methoxybenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-0998
10-(4-chlorobenzyl)-N~8~-(2-methoxybenzyl)-5,5,11-trioxo-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

C530-0998

Molecular Formula

C29H23ClN2O5S (C29 H23 ClN2 O5 S)

Compound Name

10-(4-chlorobenzyl)-N~8~-(2-methoxybenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(4-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

COc1c(CNC(c(cc2)cc(N(Cc(cc3)ccc3Cl)C(c3c4cccc3)=O)c2S4(=O)=O)=O)cccc1

InChI

InChI=1S/C29H23ClN2O5S/c1-37-25-8-4-2-6-21(25)17-31-28(33)20-12-15-27-24(16-20)32(18-19-10-13-22(30)14-11-19)29(34)23-7-3-5-9-26(23)38(27,35)36/h2-16H,17-18H2,1H3,(H,31,33)

InChI Key

KRJUSDTWWHSDIU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767778

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.03

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.051

Distribution Coefficient, logD

5.051

Water Solubility, LogSw

-5.06

Polar Surface Area

76.425

Acid Dissociation Constant (pKa)

11.86

Base Dissociation Constant (pKb)

-4.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.30

C530-0998 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-0998 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-0998?
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What is the minimum amount of C530-0998 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-0998
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-0998
  • 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 C530-0998 available by request