3329-3807 Screening compound: butyl 2-{[3,5-dicyano-4-(2-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

3329-3807 Screening compound: butyl 2-{[3,5-dicyano-4-(2-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
3329-3807 Screening compound: butyl 2-{[3,5-dicyano-4-(2-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3329-3807
butyl 2-{[3,5-dicyano-4-(2-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}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

3329-3807

Molecular Formula

C21H23N3O4S (C21 H23 N3 O4 S)

Compound Name

butyl 2-{[3,5-dicyano-4-(2-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

IUPAC name

butyl 2-{[35-dicyano-4-(2-ethoxyphenyl)-6-oxo-1456-tetrahydropyridin-2-yl]sulfanyl}acetate

SMILES

CCCCOC(CSC(NC(C(C1c(cccc2)c2OCC)C#N)=O)=C1C#N)=O

InChI

InChI=1S/C21H23N3O4S/c1-3-5-10-28-18(25)13-29-21-16(12-23)19(15(11-22)20(26)24-21)14-8-6-7-9-17(14)27-4-2/h6-9,15,19H,3-5,10,13H2,1-2H3,(H,24,26)

InChI Key

QMEVGXAGIMYKNC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02234406

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.214

Distribution Coefficient, logD

3.159

Water Solubility, LogSw

-3.38

Polar Surface Area

85.963

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-5.27

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.90

3329-3807 in Drug Discovery

Included in Screening Libraries

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

C-Met Library (15277 compounds)

CNS Annotated Library (688 compounds)

Human GPCR Annotated Library (5539 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:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Nervous system
Targets:
  • Kinases
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 3329-3807 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3329-3807?
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What is the minimum amount of 3329-3807 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3329-3807
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3329-3807
  • 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 3329-3807 available by request