3389-0936 Screening compound: phenyl 2-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}acetate

3389-0936 Screening compound: phenyl 2-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}acetate
3389-0936 Screening compound: phenyl 2-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3389-0936
phenyl 2-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}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

3389-0936

Molecular Formula

C21H19NO3S3 (C21 H19 NO3 S3)

Compound Name

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

IUPAC name

phenyl 2-{8-methoxy-44-dimethyl-1-sulfanylidene-1H4H5H-[12]dithiolo[34-c]quinolin-5-yl}acetate

SMILES

CC1(C)N(CC(Oc2ccccc2)=O)c(ccc(OC)c2)c2C2=C1SSC2=S

InChI

InChI=1S/C21H19NO3S3/c1-21(2)19-18(20(26)28-27-19)15-11-14(24-3)9-10-16(15)22(21)12-17(23)25-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3

InChI Key

XTAOFQIODJXCLI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01051644

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.58

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

4.806

Distribution Coefficient, logD

4.806

Water Solubility, LogSw

-4.65

Polar Surface Area

29.448

Acid Dissociation Constant (pKa)

20.57

Base Dissociation Constant (pKb)

-0.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

3389-0936 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3389-0936 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3389-0936?
Check Price and Availability of 3389-0936, 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 3389-0936 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3389-0936
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3389-0936
  • 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 3389-0936 available by request