C529-0890 Screening compound: N~8~-[3-(ethyl-3-methylanilino)propyl]-10-(4-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C529-0890 Screening compound: N~8~-[3-(ethyl-3-methylanilino)propyl]-10-(4-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C529-0890 Screening compound: N~8~-[3-(ethyl-3-methylanilino)propyl]-10-(4-fluorobenzyl)-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 C529-0890
N~8~-[3-(ethyl-3-methylanilino)propyl]-10-(4-fluorobenzyl)-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

C529-0890

Molecular Formula

C33H32FN3O3S (C33 H32 FN3 O3 S)

Compound Name

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

IUPAC name

N-{3-[ethyl(3-methylphenyl)amino]propyl}-9-[(4-fluorophenyl)methyl]-210-dioxo-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CCN(CCCNC(c(cc1)cc(N(Cc(cc2)ccc2F)C(c2c3cccc2)=O)c1S3=O)=O)c1cc(C)ccc1

InChI

InChI=1S/C33H34FN3O3S/c1-3-36(27-9-6-8-23(2)20-27)19-7-18-35-32(38)25-14-17-31-29(21-25)37(22-24-12-15-26(34)16-13-24)33(39)28-10-4-5-11-30(28)41(31)40/h4-6,8-17,20-21H,3,7,18-19,22,41H2,1-2H3,(H,35,38)

InChI Key

RAOJQFOMGACBJM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767438

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

569.7

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.283

Distribution Coefficient, logD

5.255

Water Solubility, LogSw

-5.07

Polar Surface Area

58.029

Acid Dissociation Constant (pKa)

14.33

Base Dissociation Constant (pKb)

6.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.20

C529-0890 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C529-0890 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0890?
Check Price and Availability of C529-0890, 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 C529-0890 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-0890
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-0890
  • 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 C529-0890 available by request