3389-0696 Screening compound: 1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}butan-1-one

3389-0696 Screening compound: 1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}butan-1-one
3389-0696 Screening compound: 1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3389-0696
1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}butan-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

3389-0696

Molecular Formula

C17H19NO2S3 (C17 H19 NO2 S3)

Compound Name

1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}butan-1-one

IUPAC name

1-{8-methoxy-44-dimethyl-1-sulfanylidene-1H4H5H-[12]dithiolo[34-c]quinolin-5-yl}butan-1-one

SMILES

CCCC(N(C1(C)C)c(ccc(OC)c2)c2C2=C1SSC2=S)=O

InChI

InChI=1S/C17H19NO2S3/c1-5-6-13(19)18-12-8-7-10(20-4)9-11(12)14-15(17(18,2)3)22-23-16(14)21/h7-9H,5-6H2,1-4H3

InChI Key

HQDYAGWWZKEIKK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00184277

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

365.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.277

Distribution Coefficient, logD

4.277

Water Solubility, LogSw

-4.47

Polar Surface Area

21.722

Acid Dissociation Constant (pKa)

23.46

Base Dissociation Constant (pKb)

-2.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.20

3389-0696 in Drug Discovery

Included in Screening Libraries

Chelators targeting matrix metalloproteinases library (8930 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 3389-0696 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3389-0696?
Check Price and Availability of 3389-0696, 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 3389-0696 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3389-0696
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3389-0696
  • 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 3389-0696 available by request