C529-1978 Screening compound: N~8~-[3-(butylsulfanyl)propyl]-10-ethyl-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C529-1978 Screening compound: N~8~-[3-(butylsulfanyl)propyl]-10-ethyl-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C529-1978 Screening compound: N~8~-[3-(butylsulfanyl)propyl]-10-ethyl-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 C529-1978
N~8~-[3-(butylsulfanyl)propyl]-10-ethyl-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

C529-1978

Molecular Formula

C23H28N2O3S2 (C23 H28 N2 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

CCCCSCCCNC(c(cc1)cc(N(CC)C(c2c3cccc2)=O)c1S3=O)=O

InChI

InChI=1S/C23H30N2O3S2/c1-3-5-14-29-15-8-13-24-22(26)17-11-12-21-19(16-17)25(4-2)23(27)18-9-6-7-10-20(18)30(21)28/h6-7,9-12,16H,3-5,8,13-15,30H2,1-2H3,(H,24,26)

InChI Key

IHJPEZGTMQJQES-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767627

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.62

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.269

Distribution Coefficient, logD

3.269

Water Solubility, LogSw

-3.81

Polar Surface Area

55.307

Acid Dissociation Constant (pKa)

14.90

Base Dissociation Constant (pKb)

-1.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

C529-1978 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C529-1978 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-1978?
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What is the minimum amount of C529-1978 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-1978
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-1978
  • 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 C529-1978 available by request