5594-2022 Screening compound: 2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 2-phenyl-2-(phenylsulfanyl)acetate

5594-2022 Screening compound: 2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 2-phenyl-2-(phenylsulfanyl)acetate
5594-2022 Screening compound: 2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 2-phenyl-2-(phenylsulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5594-2022
2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 2-phenyl-2-(phenylsulfanyl)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

5594-2022

Molecular Formula

C26H25NO2S (C26 H25 NO2 S)

Compound Name

2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 2-phenyl-2-(phenylsulfanyl)acetate

IUPAC name

224-trimethyl-12-dihydroquinolin-6-yl 2-phenyl-2-(phenylsulfanyl)acetate

SMILES

CC1(C)Nc(ccc(OC(C(c2ccccc2)Sc2ccccc2)=O)c2)c2C(C)=C1

InChI

InChI=1S/C26H25NO2S/c1-18-17-26(2,3)27-23-15-14-20(16-22(18)23)29-25(28)24(19-10-6-4-7-11-19)30-21-12-8-5-9-13-21/h4-17,24,27H,1-3H3/t24-/m1/s1

InChI Key

ONMUAPRDROTRGJ-XMMPIXPASA-N

MDL Number (MFCD)

MFCD01949776

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.56

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.866

Distribution Coefficient, logD

6.866

Water Solubility, LogSw

-5.75

Polar Surface Area

31.543

Acid Dissociation Constant (pKa)

18.02

Base Dissociation Constant (pKb)

5.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.20

5594-2022 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Kinases
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 5594-2022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5594-2022?
Check Price and Availability of 5594-2022, 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 5594-2022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5594-2022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5594-2022
  • 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 5594-2022 available by request