4296-0708 Screening compound: ethyl 2-{[4-(2H-1,3-benzodioxol-5-yl)-3-cyano-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetate

4296-0708 Screening compound: ethyl 2-{[4-(2H-1,3-benzodioxol-5-yl)-3-cyano-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetate
4296-0708 Screening compound: ethyl 2-{[4-(2H-1,3-benzodioxol-5-yl)-3-cyano-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4296-0708
ethyl 2-{[4-(2H-1,3-benzodioxol-5-yl)-3-cyano-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

4296-0708

Molecular Formula

C21H20N2O5S (C21 H20 N2 O5 S)

Compound Name

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

IUPAC name

ethyl 2-{[4-(2H-13-benzodioxol-5-yl)-3-cyano-5-oxo-145678-hexahydroquinolin-2-yl]sulfanyl}acetate

SMILES

CCOC(CSC(NC(CCC1)=C(C2c(cc3)cc4c3OCO4)C1=O)=C2C#N)=O

InChI

InChI=1S/C21H20N2O5S/c1-2-26-18(25)10-29-21-13(9-22)19(20-14(23-21)4-3-5-15(20)24)12-6-7-16-17(8-12)28-11-27-16/h6-8,19,23H,2-5,10-11H2,1H3/t19-/m0/s1

InChI Key

YDEMGKAGWIOEME-IBGZPJMESA-N

MDL Number (MFCD)

MFCD03000776

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.135

Distribution Coefficient, logD

0.397

Water Solubility, LogSw

-3.43

Polar Surface Area

77.943

Acid Dissociation Constant (pKa)

4.66

Base Dissociation Constant (pKb)

-3.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

4296-0708 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4296-0708 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4296-0708?
Check Price and Availability of 4296-0708, 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 4296-0708 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4296-0708
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4296-0708
  • 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 4296-0708 available by request