K813-0242 Screening compound: 2-(ethylsulfanyl)ethyl 4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

K813-0242 Screening compound: 2-(ethylsulfanyl)ethyl 4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
K813-0242 Screening compound: 2-(ethylsulfanyl)ethyl 4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K813-0242
2-(ethylsulfanyl)ethyl 4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

K813-0242

Molecular Formula

C25H33NO5S (C25 H33 NO5 S)

Compound Name

2-(ethylsulfanyl)ethyl 4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

2-(ethylsulfanyl)ethyl 4-(25-dimethoxyphenyl)-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCSCCOC(C(C1c(cc(cc2)OC)c2OC)=C(C)NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C25H33NO5S/c1-7-32-11-10-31-24(28)21-15(2)26-18-13-25(3,4)14-19(27)23(18)22(21)17-12-16(29-5)8-9-20(17)30-6/h8-9,12,22,26H,7,10-11,13-14H2,1-6H3/t22-/m0/s1

InChI Key

OPTXYFSINLXJTO-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02375915

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.696

Distribution Coefficient, logD

0.409

Water Solubility, LogSw

-4.60

Polar Surface Area

60.143

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.00

K813-0242 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 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 K813-0242 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K813-0242?
Check Price and Availability of K813-0242, 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 K813-0242 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K813-0242
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K813-0242
  • 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 K813-0242 available by request