4550-1738 Screening compound: (2E)-2-[(isoquinolin-7-yl)methylidene]-5-(4-methoxyphenyl)-2H,3H,5H,6H,7H,8H,9H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione

4550-1738 Screening compound: (2E)-2-[(isoquinolin-7-yl)methylidene]-5-(4-methoxyphenyl)-2H,3H,5H,6H,7H,8H,9H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
4550-1738 Screening compound: (2E)-2-[(isoquinolin-7-yl)methylidene]-5-(4-methoxyphenyl)-2H,3H,5H,6H,7H,8H,9H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4550-1738
(2E)-2-[(isoquinolin-7-yl)methylidene]-5-(4-methoxyphenyl)-2H,3H,5H,6H,7H,8H,9H-[1,3]thiazolo[2,3-b]quinazoline-3,6-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

4550-1738

Molecular Formula

C27H21N3O3S (C27 H21 N3 O3 S)

Compound Name

(2E)-2-[(isoquinolin-7-yl)methylidene]-5-(4-methoxyphenyl)-2H,3H,5H,6H,7H,8H,9H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione

IUPAC name

(2E)-2-[(isoquinolin-7-yl)methylidene]-5-(4-methoxyphenyl)-2H3H5H6H7H8H9H-[13]thiazolo[23-b]quinazoline-36-dione

SMILES

COc1ccc(C2N(C(/C(/S3)=C\c4cc5cnccc5cc4)=O)C3=NC(CCC3)=C2C3=O)cc1

InChI

InChI=1S/C27H21N3O3S/c1-33-20-9-7-18(8-10-20)25-24-21(3-2-4-22(24)31)29-27-30(25)26(32)23(34-27)14-16-5-6-17-11-12-28-15-19(17)13-16/h5-15,25H,2-4H2,1H3/t25-/m1/s1

InChI Key

ACZTVDMMTATAKE-RUZDIDTESA-N

MDL Number (MFCD)

MFCD04423552

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.155

Distribution Coefficient, logD

3.710

Water Solubility, LogSw

-4.12

Polar Surface Area

55.351

Acid Dissociation Constant (pKa)

22.08

Base Dissociation Constant (pKb)

7.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.50

4550-1738 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 4550-1738 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4550-1738?
Check Price and Availability of 4550-1738, 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 4550-1738 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4550-1738
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4550-1738
  • 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 4550-1738 available by request