C529-0008 Screening compound: N~8~-(2-cyanoethyl)-N~8~-methyl-10-(2-methylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C529-0008 Screening compound: N~8~-(2-cyanoethyl)-N~8~-methyl-10-(2-methylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C529-0008 Screening compound: N~8~-(2-cyanoethyl)-N~8~-methyl-10-(2-methylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C529-0008
N~8~-(2-cyanoethyl)-N~8~-methyl-10-(2-methylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-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

C529-0008

Molecular Formula

C26H23N3O3S (C26 H23 N3 O3 S)

Compound Name

N~8~-(2-cyanoethyl)-N~8~-methyl-10-(2-methylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-(2-cyanoethyl)-N-methyl-9-[(2-methylphenyl)methyl]-210-dioxo-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

Cc1c(CN(c(cc(cc2)C(N(C)CCC#N)=O)c2S(c2c3cccc2)=O)C3=O)cccc1

InChI

InChI=1S/C26H25N3O3S/c1-18-8-3-4-9-20(18)17-29-22-16-19(25(30)28(2)15-7-14-27)12-13-24(22)33(32)23-11-6-5-10-21(23)26(29)31/h3-6,8-13,16H,7,15,17,33H2,1-2H3

InChI Key

SDCZILNHDZKWIL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767223

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.734

Distribution Coefficient, logD

2.734

Water Solubility, LogSw

-3.41

Polar Surface Area

64.677

Acid Dissociation Constant (pKa)

21.83

Base Dissociation Constant (pKb)

-4.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

C529-0008 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 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
  • Receptor's ligands
  • PPI modulators
Targets:
  • GPCR
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C529-0008 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0008?
Check Price and Availability of C529-0008, 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 C529-0008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-0008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-0008
  • 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 C529-0008 available by request