C530-0585 Screening compound: N~8~-[2-(dimethylamino)ethyl]-10-(3-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-0585 Screening compound: N~8~-[2-(dimethylamino)ethyl]-10-(3-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-0585 Screening compound: N~8~-[2-(dimethylamino)ethyl]-10-(3-methylbenzyl)-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 C530-0585
N~8~-[2-(dimethylamino)ethyl]-10-(3-methylbenzyl)-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

C530-0585

Molecular Formula

C26H27N3O4S (C26 H27 N3 O4 S)

Compound Name

N~8~-[2-(dimethylamino)ethyl]-10-(3-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

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

SMILES

Cc1cccc(CN(c(cc(cc2)C(NCCN(C)C)=O)c2S(c2c3cccc2)(=O)=O)C3=O)c1

InChI

InChI=1S/C26H27N3O4S/c1-18-7-6-8-19(15-18)17-29-22-16-20(25(30)27-13-14-28(2)3)11-12-24(22)34(32,33)23-10-5-4-9-21(23)26(29)31/h4-12,15-16H,13-14,17H2,1-3H3,(H,27,30)

InChI Key

NZXJLNFYXPQZQO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26965079

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.58

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

3.217

Distribution Coefficient, logD

2.378

Water Solubility, LogSw

-3.74

Polar Surface Area

72.773

Acid Dissociation Constant (pKa)

12.65

Base Dissociation Constant (pKb)

8.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

C530-0585 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antiviral Library (67538 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
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-0585 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-0585?
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What is the minimum amount of C530-0585 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-0585
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-0585
  • 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 C530-0585 available by request