C530-1363 Screening compound: N~8~-(2,2-diethoxyethyl)-10-(2,5-dimethylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1363 Screening compound: N~8~-(2,2-diethoxyethyl)-10-(2,5-dimethylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1363 Screening compound: N~8~-(2,2-diethoxyethyl)-10-(2,5-dimethylbenzyl)-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 C530-1363
N~8~-(2,2-diethoxyethyl)-10-(2,5-dimethylbenzyl)-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

C530-1363

Molecular Formula

C29H32N2O6S (C29 H32 N2 O6 S)

Compound Name

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

IUPAC name

N-(22-diethoxyethyl)-9-[(25-dimethylphenyl)methyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CCOC(CNC(c(cc1)cc(N(Cc2c(C)ccc(C)c2)C(c2c3cccc2)=O)c1S3(=O)=O)=O)OCC

InChI

InChI=1S/C29H32N2O6S/c1-5-36-27(37-6-2)17-30-28(32)21-13-14-26-24(16-21)31(18-22-15-19(3)11-12-20(22)4)29(33)23-9-7-8-10-25(23)38(26,34)35/h7-16,27H,5-6,17-18H2,1-4H3,(H,30,32)

InChI Key

HQQJYYPHQUQQAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767974

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

536.65

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.148

Distribution Coefficient, logD

4.148

Water Solubility, LogSw

-4.21

Polar Surface Area

83.720

Acid Dissociation Constant (pKa)

12.65

Base Dissociation Constant (pKb)

-3.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.00

C530-1363 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C530-1363 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1363?
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What is the minimum amount of C530-1363 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1363
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1363
  • 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 C530-1363 available by request