4400-0106 Screening compound: 3-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]quinolin-1(4H)-yl]propane-1-sulfonate

4400-0106 Screening compound: 3-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]quinolin-1(4H)-yl]propane-1-sulfonate
4400-0106 Screening compound: 3-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]quinolin-1(4H)-yl]propane-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4400-0106
3-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]quinolin-1(4H)-yl]propane-1-sulfonate

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

4400-0106

Molecular Formula

C21H20N2O3S2 (C21 H20 N2 O3 S2)

Compound Name

3-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]quinolin-1(4H)-yl]propane-1-sulfonate

IUPAC name

3-methyl-2-{[(4E)-1-(3-sulfonatopropyl)-14-dihydroquinolin-4-ylidene]methyl}-13-benzothiazol-3-ium

SMILES

C[n+]1c(/C=C2/c(cccc3)c3N(CCCS([O-])(=O)=O)C=C2)sc2c1cccc2

InChI

InChI=1S/C21H20N2O3S2/c1-22-19-9-4-5-10-20(19)27-21(22)15-16-11-13-23(12-6-14-28(24,25)26)18-8-3-2-7-17(16)18/h2-5,7-11,13,15H,6,12,14H2,1H3

InChI Key

RFQFRZFSCRRWKL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03163689

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.289

Distribution Coefficient, logD

2.289

Water Solubility, LogSw

-2.83

Polar Surface Area

46.786

Acid Dissociation Constant (pKa)

21.65

Base Dissociation Constant (pKb)

-2.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

4400-0106 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with 4400-0106 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4400-0106?
Check Price and Availability of 4400-0106, 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 4400-0106 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4400-0106
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4400-0106
  • 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 4400-0106 available by request