4400-0133 Screening compound: 2-{[(2E)-1-ethyl-7-methyl-1,2-dihydroquinolin-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

4400-0133 Screening compound: 2-{[(2E)-1-ethyl-7-methyl-1,2-dihydroquinolin-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium
4400-0133 Screening compound: 2-{[(2E)-1-ethyl-7-methyl-1,2-dihydroquinolin-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 4400-0133
2-{[(2E)-1-ethyl-7-methyl-1,2-dihydroquinolin-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

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

4400-0133

Molecular Formula

C23H24N2O3S2 (C23 H24 N2 O3 S2)

Compound Name

2-{[(2E)-1-ethyl-7-methyl-1,2-dihydroquinolin-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

IUPAC name

2-{[(2E)-1-ethyl-7-methyl-12-dihydroquinolin-2-ylidene]methyl}-3-(3-sulfonatopropyl)-13-benzothiazol-3-ium

SMILES

CCN1c(cc(C)cc2)c2C=C/C1=C\c1[n+](CCCS([O-])(=O)=O)c(cccc2)c2s1

InChI

InChI=1S/C23H24N2O3S2/c1-3-24-19(12-11-18-10-9-17(2)15-21(18)24)16-23-25(13-6-14-30(26,27)28)20-7-4-5-8-22(20)29-23/h4-5,7-12,15-16H,3,6,13-14H2,1-2H3

InChI Key

WXSPXTLXEPYDIN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03447487

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.256

Distribution Coefficient, logD

4.256

Water Solubility, LogSw

-4.20

Polar Surface Area

45.088

Acid Dissociation Constant (pKa)

20.86

Base Dissociation Constant (pKb)

-1.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

4400-0133 in Drug Discovery

Included in Screening Libraries

?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:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4400-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4400-0133?
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What is the minimum amount of 4400-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4400-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4400-0133
  • 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 4400-0133 available by request