4296-0498 Screening compound: butyl 2-{[4-(2H-1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

4296-0498 Screening compound: butyl 2-{[4-(2H-1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
4296-0498 Screening compound: butyl 2-{[4-(2H-1,3-benzodioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4296-0498
butyl 2-{[4-(2H-1,3-benzodioxol-5-yl)-3-cyano-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

4296-0498

Molecular Formula

C19H20N2O5S (C19 H20 N2 O5 S)

Compound Name

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

IUPAC name

butyl 2-{[4-(2H-13-benzodioxol-5-yl)-3-cyano-6-oxo-1456-tetrahydropyridin-2-yl]sulfanyl}acetate

SMILES

CCCCOC(CSC(NC(CC1c(cc2)cc3c2OCO3)=O)=C1C#N)=O

InChI

InChI=1S/C19H20N2O5S/c1-2-3-6-24-18(23)10-27-19-14(9-20)13(8-17(22)21-19)12-4-5-15-16(7-12)26-11-25-15/h4-5,7,13H,2-3,6,8,10-11H2,1H3,(H,21,22)/t13-/m1/s1

InChI Key

PWGCYZQOYHYJEN-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD03000770

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.44

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.984

Distribution Coefficient, logD

2.928

Water Solubility, LogSw

-3.31

Polar Surface Area

78.755

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-0.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.10

4296-0498 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4296-0498 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4296-0498?
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What is the minimum amount of 4296-0498 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4296-0498
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4296-0498
  • 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 4296-0498 available by request