4552-5021 Screening compound: 4-(2-methylphenyl)-6-oxo-2-(propylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile

4552-5021 Screening compound: 4-(2-methylphenyl)-6-oxo-2-(propylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
4552-5021 Screening compound: 4-(2-methylphenyl)-6-oxo-2-(propylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-5021
4-(2-methylphenyl)-6-oxo-2-(propylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile

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

4552-5021

Molecular Formula

C16H18N2OS (C16 H18 N2 OS)

Compound Name

4-(2-methylphenyl)-6-oxo-2-(propylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile

IUPAC name

4-(2-methylphenyl)-6-oxo-2-(propylsulfanyl)-1456-tetrahydropyridine-3-carbonitrile

SMILES

CCCSC(NC(CC1c2c(C)cccc2)=O)=C1C#N

InChI

InChI=1S/C16H18N2OS/c1-3-8-20-16-14(10-17)13(9-15(19)18-16)12-7-5-4-6-11(12)2/h4-7,13H,3,8-9H2,1-2H3,(H,18,19)/t13-/m1/s1

InChI Key

AQHCSLANXVLCRN-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD01579128

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

286.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.287

Distribution Coefficient, logD

3.229

Water Solubility, LogSw

-3.31

Polar Surface Area

41.187

Acid Dissociation Constant (pKa)

8.25

Base Dissociation Constant (pKb)

-0.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

4552-5021 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

KRAS-Targeted Library (16000 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4552-5021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-5021?
Check Price and Availability of 4552-5021, 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 4552-5021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-5021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-5021
  • 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 4552-5021 available by request