4759-8176 Screening compound: (5Z)-5-({1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}methylidene)-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione

4759-8176 Screening compound: (5Z)-5-({1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}methylidene)-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione
4759-8176 Screening compound: (5Z)-5-({1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}methylidene)-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4759-8176
(5Z)-5-({1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}methylidene)-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione

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

4759-8176

Molecular Formula

C21H19N3O4S (C21 H19 N3 O4 S)

Compound Name

(5Z)-5-({1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}methylidene)-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione

IUPAC name

(5Z)-5-({1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}methylidene)-3-(prop-2-yn-1-yl)-13-thiazolidine-24-dione

SMILES

C#CCN(C(/C(/S1)=C/c2cn(CC(N3CCOCC3)=O)c3c2cccc3)=O)C1=O

InChI

InChI=1S/C21H19N3O4S/c1-2-7-24-20(26)18(29-21(24)27)12-15-13-23(17-6-4-3-5-16(15)17)14-19(25)22-8-10-28-11-9-22/h1,3-6,12-13H,7-11,14H2

InChI Key

UORIJPNBEROIHZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03827001

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.168

Distribution Coefficient, logD

2.168

Water Solubility, LogSw

-2.42

Polar Surface Area

55.879

Acid Dissociation Constant (pKa)

23.10

Base Dissociation Constant (pKb)

-1.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

4759-8176 in Drug Discovery

Included in Screening Libraries

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

PI3K-Targeted Library (17255 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4759-8176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4759-8176?
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What is the minimum amount of 4759-8176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4759-8176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4759-8176
  • 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 4759-8176 available by request