4477-1005 Screening compound: 1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-2-(piperidin-1-yl)ethan-1-one

4477-1005 Screening compound: 1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-2-(piperidin-1-yl)ethan-1-one
4477-1005 Screening compound: 1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-2-(piperidin-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4477-1005
1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-2-(piperidin-1-yl)ethan-1-one

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

4477-1005

Molecular Formula

C21H26N2O2S3 (C21 H26 N2 O2 S3)

Compound Name

1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-2-(piperidin-1-yl)ethan-1-one

IUPAC name

1-{8-ethoxy-44-dimethyl-1-sulfanylidene-1H4H5H-[12]dithiolo[34-c]quinolin-5-yl}-2-(piperidin-1-yl)ethan-1-one

SMILES

CCOc(cc1)cc(C2=C(C3(C)C)SSC2=S)c1N3C(CN1CCCCC1)=O

InChI

InChI=1S/C21H26N2O2S3/c1-4-25-14-8-9-16-15(12-14)18-19(27-28-20(18)26)21(2,3)23(16)17(24)13-22-10-6-5-7-11-22/h8-9,12H,4-7,10-11,13H2,1-3H3

InChI Key

RGALZVGXCOTFBE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01363151

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.003

Distribution Coefficient, logD

4.000

Water Solubility, LogSw

-4.09

Polar Surface Area

25.035

Acid Dissociation Constant (pKa)

24.07

Base Dissociation Constant (pKb)

5.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.40

4477-1005 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4477-1005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4477-1005?
Check Price and Availability of 4477-1005, 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 4477-1005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4477-1005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4477-1005
  • 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 4477-1005 available by request