5400-0908 Screening compound: ethyl 2-({2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate

5400-0908 Screening compound: ethyl 2-({2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
5400-0908 Screening compound: ethyl 2-({2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5400-0908
ethyl 2-({2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate

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

5400-0908

Molecular Formula

C21H17N3O5S (C21 H17 N3 O5 S)

Compound Name

ethyl 2-({2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate

IUPAC name

ethyl 2-(2-{24-dioxo-3-azatricyclo[7.3.1.0^{513}]trideca-1(13)57911-pentaen-3-yl}acetamido)-4-methyl-13-thiazole-5-carboxylate

SMILES

CCOC(c1c(C)nc(NC(CN(C(c2c3c4cccc3ccc2)=O)C4=O)=O)s1)=O

InChI

InChI=1S/C21H17N3O5S/c1-3-29-20(28)17-11(2)22-21(30-17)23-15(25)10-24-18(26)13-8-4-6-12-7-5-9-14(16(12)13)19(24)27/h4-9H,3,10H2,1-2H3,(H,22,23,25)

InChI Key

SBOHWOGOWLBEDG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03304084

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.45

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.418

Distribution Coefficient, logD

3.386

Water Solubility, LogSw

-4.02

Polar Surface Area

83.380

Acid Dissociation Constant (pKa)

8.51

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

5400-0908 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

SH2 Library (10483 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 5400-0908 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5400-0908?
Check Price and Availability of 5400-0908, 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 5400-0908 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5400-0908
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5400-0908
  • 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 5400-0908 available by request