4552-5750 Screening compound: methyl 2-{[3-cyano-4-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetate

4552-5750 Screening compound: methyl 2-{[3-cyano-4-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetate
4552-5750 Screening compound: methyl 2-{[3-cyano-4-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-5750
methyl 2-{[3-cyano-4-(2-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

4552-5750

Molecular Formula

C20H20N2O3S (C20 H20 N2 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1c(C(C(C(CCC2)=O)=C2N2)C(C#N)=C2SCC(OC)=O)cccc1

InChI

InChI=1S/C20H20N2O3S/c1-12-6-3-4-7-13(12)18-14(10-21)20(26-11-17(24)25-2)22-15-8-5-9-16(23)19(15)18/h3-4,6-7,18,22H,5,8-9,11H2,1-2H3/t18-/m0/s1

InChI Key

BIZVVJWZGZIYDB-SFHVURJKSA-N

MDL Number (MFCD)

MFCD03000546

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.191

Distribution Coefficient, logD

0.452

Water Solubility, LogSw

-3.44

Polar Surface Area

61.248

Acid Dissociation Constant (pKa)

4.66

Base Dissociation Constant (pKb)

-3.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

4552-5750 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4552-5750 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-5750?
Check Price and Availability of 4552-5750, 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 4552-5750 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-5750
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-5750
  • 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 4552-5750 available by request