3853-0029 Screening compound: 1-methyl-2-{[(2E)-1-(3-sulfonatopropyl)-1,2-dihydroquinolin-2-ylidene]methyl}pyridin-1-ium

3853-0029 Screening compound: 1-methyl-2-{[(2E)-1-(3-sulfonatopropyl)-1,2-dihydroquinolin-2-ylidene]methyl}pyridin-1-ium
3853-0029 Screening compound: 1-methyl-2-{[(2E)-1-(3-sulfonatopropyl)-1,2-dihydroquinolin-2-ylidene]methyl}pyridin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 3853-0029
1-methyl-2-{[(2E)-1-(3-sulfonatopropyl)-1,2-dihydroquinolin-2-ylidene]methyl}pyridin-1-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

3853-0029

Molecular Formula

C19H20N2O3S (C19 H20 N2 O3 S)

Compound Name

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

IUPAC name

1-methyl-2-{[(2E)-1-(3-sulfonatopropyl)-12-dihydroquinolin-2-ylidene]methyl}pyridin-1-ium

SMILES

C[n+]1c(/C=C2/N(CCCS([O-])(=O)=O)c(cccc3)c3C=C2)cccc1

InChI

InChI=1S/C19H20N2O3S/c1-20-12-5-4-8-17(20)15-18-11-10-16-7-2-3-9-19(16)21(18)13-6-14-25(22,23)24/h2-5,7-12,15H,6,13-14H2,1H3

InChI Key

PXFVLCJMLONSJS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02578614

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.45

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

1.556

Distribution Coefficient, logD

1.556

Water Solubility, LogSw

-2.01

Polar Surface Area

46.201

Acid Dissociation Constant (pKa)

21.65

Base Dissociation Constant (pKb)

-2.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

3853-0029 in Drug Discovery

Included in Screening Libraries

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

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 3853-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3853-0029?
Check Price and Availability of 3853-0029, 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 3853-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3853-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3853-0029
  • 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 3853-0029 available by request