C529-1577 Screening compound: 10-benzyl-N~8~-[2-(ethylanilino)ethyl]-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C529-1577 Screening compound: 10-benzyl-N~8~-[2-(ethylanilino)ethyl]-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C529-1577 Screening compound: 10-benzyl-N~8~-[2-(ethylanilino)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 C529-1577
10-benzyl-N~8~-[2-(ethylanilino)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

C529-1577

Molecular Formula

C31H29N3O3S (C31 H29 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCN(CCNC(c(cc1)cc(N(Cc2ccccc2)C(c2c3cccc2)=O)c1S3=O)=O)c1ccccc1

InChI

InChI=1S/C31H31N3O3S/c1-2-33(25-13-7-4-8-14-25)20-19-32-30(35)24-17-18-29-27(21-24)34(22-23-11-5-3-6-12-23)31(36)26-15-9-10-16-28(26)38(29)37/h3-18,21H,2,19-20,22,38H2,1H3,(H,32,35)

InChI Key

MHYSVNTWNGODDW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767564

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

523.66

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.502

Distribution Coefficient, logD

4.501

Water Solubility, LogSw

-4.24

Polar Surface Area

58.029

Acid Dissociation Constant (pKa)

14.10

Base Dissociation Constant (pKb)

7.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.10

C529-1577 in Drug Discovery

Included in Screening Libraries

CNS Targets (44014 compounds)

Protein-Protein Interaction Library (218420 compounds)

Ion Channels Focused Library (26372 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Ion Channels
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C529-1577 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-1577?
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What is the minimum amount of C529-1577 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-1577
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-1577
  • 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 C529-1577 available by request