C529-1055 Screening compound: N~8~-[3-(cyclohexylsulfanyl)propyl]-10-(2,5-dimethylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C529-1055 Screening compound: N~8~-[3-(cyclohexylsulfanyl)propyl]-10-(2,5-dimethylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C529-1055 Screening compound: N~8~-[3-(cyclohexylsulfanyl)propyl]-10-(2,5-dimethylbenzyl)-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 C529-1055
N~8~-[3-(cyclohexylsulfanyl)propyl]-10-(2,5-dimethylbenzyl)-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

C529-1055

Molecular Formula

C32H36N2O3S2 (C32 H36 N2 O3 S2)

Compound Name

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

IUPAC name

N-[3-(cyclohexylsulfanyl)propyl]-9-[(25-dimethylphenyl)methyl]-210-dioxo-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(NCCCSC3CCCCC3)=O)c2S(c2c3cccc2)=O)C3=O)c(C)cc1

InChI

InChI=1S/C32H38N2O3S2/c1-22-13-14-23(2)25(19-22)21-34-28-20-24(31(35)33-17-8-18-38-26-9-4-3-5-10-26)15-16-30(28)39(37)29-12-7-6-11-27(29)32(34)36/h6-7,11-16,19-20,26H,3-5,8-10,17-18,21,39H2,1-2H3,(H,33,35)

InChI Key

HPIZDZHRIMEXCK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767509

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

560.78

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.168

Distribution Coefficient, logD

6.168

Water Solubility, LogSw

-5.33

Polar Surface Area

55.232

Acid Dissociation Constant (pKa)

14.90

Base Dissociation Constant (pKb)

-1.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

C529-1055 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 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
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • 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 C529-1055 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-1055?
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What is the minimum amount of C529-1055 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-1055
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-1055
  • 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 C529-1055 available by request