3993-1444 Screening compound: 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid

3993-1444 Screening compound: 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
3993-1444 Screening compound: 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3993-1444
2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid

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

3993-1444

Molecular Formula

C14H16N2O2S (C14 H16 N2 O2 S)

Compound Name

2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid

IUPAC name

2-[(4-cyano-1-ethyl-5678-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid

SMILES

CCc(nc1SCC(O)=O)c(CCCC2)c2c1C#N

InChI

InChI=1S/C14H16N2O2S/c1-2-12-10-6-4-3-5-9(10)11(7-15)14(16-12)19-8-13(17)18/h2-6,8H2,1H3,(H,17,18)

InChI Key

CRRQXMIAUUQUAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01098732

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

276.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.804

Distribution Coefficient, logD

-0.661

Water Solubility, LogSw

-2.76

Polar Surface Area

55.612

Acid Dissociation Constant (pKa)

3.94

Base Dissociation Constant (pKb)

2.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

3993-1444 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Antiparasite Library (23996 compounds)

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Agro:
  • Agro
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 3993-1444 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3993-1444?
Check Price and Availability of 3993-1444, 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 3993-1444 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3993-1444
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3993-1444
  • 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 3993-1444 available by request