3807-4631 Screening compound: 4,5-dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate

3807-4631 Screening compound: 4,5-dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate
3807-4631 Screening compound: 4,5-dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3807-4631
4,5-dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate

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

3807-4631

Molecular Formula

C22H23NO5S3 (C22 H23 NO5 S3)

Compound Name

4,5-dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate

IUPAC name

45-dimethyl 2-(1-butanoyl-22-dimethyl-3-sulfanylidene-1234-tetrahydroquinolin-4-ylidene)-2H-13-dithiole-45-dicarboxylate

SMILES

CCCC(N(C(C)(C)C1=S)c(cccc2)c2C1=C1SC(C(OC)=O)=C(C(OC)=O)S1)=O

InChI

InChI=1S/C22H23NO5S3/c1-6-9-14(24)23-13-11-8-7-10-12(13)15(18(29)22(23,2)3)21-30-16(19(25)27-4)17(31-21)20(26)28-5/h7-8,10-11H,6,9H2,1-5H3

InChI Key

PDPVGDTWQNZKME-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01563718

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.63

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.814

Distribution Coefficient, logD

4.814

Water Solubility, LogSw

-4.62

Polar Surface Area

56.526

Acid Dissociation Constant (pKa)

23.46

Base Dissociation Constant (pKb)

-4.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

3807-4631 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with 3807-4631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3807-4631?
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What is the minimum amount of 3807-4631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3807-4631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3807-4631
  • 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 3807-4631 available by request