3853-0121 Screening compound: 2-{[(2E)-1,6-dimethyl-1,2-dihydroquinolin-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

3853-0121 Screening compound: 2-{[(2E)-1,6-dimethyl-1,2-dihydroquinolin-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium
3853-0121 Screening compound: 2-{[(2E)-1,6-dimethyl-1,2-dihydroquinolin-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 3853-0121
2-{[(2E)-1,6-dimethyl-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

3853-0121

Molecular Formula

C22H22N2O3S2 (C22 H22 N2 O3 S2)

Compound Name

2-{[(2E)-1,6-dimethyl-1,2-dihydroquinolin-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

IUPAC name

2-{[(2E)-16-dimethyl-12-dihydroquinolin-2-ylidene]methyl}-3-(3-sulfonatopropyl)-13-benzothiazol-3-ium

SMILES

Cc(cc1)cc(C=C2)c1N(C)/C2=C/c1[n+](CCCS([O-])(=O)=O)c(cccc2)c2s1

InChI

InChI=1S/C22H22N2O3S2/c1-16-8-11-19-17(14-16)9-10-18(23(19)2)15-22-24(12-5-13-29(25,26)27)20-6-3-4-7-21(20)28-22/h3-4,6-11,14-15H,5,12-13H2,1-2H3

InChI Key

FGBHNEHVPOBKDU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02578623

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.56

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

3.561

Distribution Coefficient, logD

3.561

Water Solubility, LogSw

-3.81

Polar Surface Area

45.129

Acid Dissociation Constant (pKa)

20.86

Base Dissociation Constant (pKb)

-1.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

3853-0121 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3853-0121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3853-0121?
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What is the minimum amount of 3853-0121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3853-0121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3853-0121
  • 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 3853-0121 available by request