4552-4051 Screening compound: ethyl 2-{[3-cyano-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetate

4552-4051 Screening compound: ethyl 2-{[3-cyano-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetate
4552-4051 Screening compound: ethyl 2-{[3-cyano-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-4051
ethyl 2-{[3-cyano-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetate

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

4552-4051

Molecular Formula

C21H22N2O3S (C21 H22 N2 O3 S)

Compound Name

ethyl 2-{[3-cyano-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetate

IUPAC name

ethyl 2-{[3-cyano-4-(4-methylphenyl)-5-oxo-145678-hexahydroquinolin-2-yl]sulfanyl}acetate

SMILES

CCOC(CSC(NC(CCC1)=C(C2c3ccc(C)cc3)C1=O)=C2C#N)=O

InChI

InChI=1S/C21H22N2O3S/c1-3-26-18(25)12-27-21-15(11-22)19(14-9-7-13(2)8-10-14)20-16(23-21)5-4-6-17(20)24/h7-10,19,23H,3-6,12H2,1-2H3/t19-/m0/s1

InChI Key

BFSALGAKTACSNS-IBGZPJMESA-N

MDL Number (MFCD)

MFCD03981708

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.605

Distribution Coefficient, logD

0.867

Water Solubility, LogSw

-3.77

Polar Surface Area

60.828

Acid Dissociation Constant (pKa)

4.66

Base Dissociation Constant (pKb)

-3.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

4552-4051 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

C-Met Library (15277 compounds)

KRAS-Targeted Library (16000 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
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4552-4051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-4051?
Check Price and Availability of 4552-4051, 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 4552-4051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-4051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-4051
  • 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 4552-4051 available by request