C529-0996 Screening compound: 10-(2,5-dimethylbenzyl)-5,11-dioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C529-0996 Screening compound: 10-(2,5-dimethylbenzyl)-5,11-dioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C529-0996 Screening compound: 10-(2,5-dimethylbenzyl)-5,11-dioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C529-0996
10-(2,5-dimethylbenzyl)-5,11-dioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-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

C529-0996

Molecular Formula

C30H31N3O4S (C30 H31 N3 O4 S)

Compound Name

10-(2,5-dimethylbenzyl)-5,11-dioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(25-dimethylphenyl)methyl]-210-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

Cc1cc(CN(c(cc(cc2)C(NCCCN(CCC3)C3=O)=O)c2S(c2c3cccc2)=O)C3=O)c(C)cc1

InChI

InChI=1S/C30H33N3O4S/c1-20-10-11-21(2)23(17-20)19-33-25-18-22(29(35)31-14-6-16-32-15-5-9-28(32)34)12-13-27(25)38(37)26-8-4-3-7-24(26)30(33)36/h3-4,7-8,10-13,17-18H,5-6,9,14-16,19,38H2,1-2H3,(H,31,35)

InChI Key

TZDKKYLMFAJCOD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767494

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.975

Distribution Coefficient, logD

2.975

Water Solubility, LogSw

-3.62

Polar Surface Area

72.552

Acid Dissociation Constant (pKa)

14.90

Base Dissociation Constant (pKb)

-1.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

C529-0996 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 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 C529-0996 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0996?
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What is the minimum amount of C529-0996 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-0996
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-0996
  • 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 C529-0996 available by request