5539-0041 Screening compound: N~4~-{3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl}-2-methyl-4-quinolinecarboxamide

5539-0041 Screening compound: N~4~-{3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl}-2-methyl-4-quinolinecarboxamide
5539-0041 Screening compound: N~4~-{3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl}-2-methyl-4-quinolinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5539-0041
N~4~-{3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl}-2-methyl-4-quinolinecarboxamide

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

5539-0041

Molecular Formula

C21H20N4O3S (C21 H20 N4 O3 S)

Compound Name

N~4~-{3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl}-2-methyl-4-quinolinecarboxamide

IUPAC name

N-{3-[(11-dioxo-1lambda62-benzothiazol-3-yl)amino]propyl}-2-methylquinoline-4-carboxamide

SMILES

Cc1nc2ccccc2c(C(NCCCNC(c2c3cccc2)=NS3(=O)=O)=O)c1

InChI

InChI=1S/C21H20N4O3S/c1-14-13-17(15-7-2-4-9-18(15)24-14)21(26)23-12-6-11-22-20-16-8-3-5-10-19(16)29(27,28)25-20/h2-5,7-10,13H,6,11-12H2,1H3,(H,22,25)(H,23,26)

InChI Key

LTEJABXZWBZNSC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04084651

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.972

Distribution Coefficient, logD

1.972

Water Solubility, LogSw

-2.89

Polar Surface Area

84.672

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

3.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

5539-0041 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 5539-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5539-0041?
Check Price and Availability of 5539-0041, 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 5539-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5539-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5539-0041
  • 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 5539-0041 available by request